S-Risk substance data sheets – Part 3: Chloroaliphatic … data... · 2017. 6. 8. ·...

Distribution: General

Final report

S-Risk substance data sheets – Part 3: Chloroaliphatic substances, chlorobenzenes

and chlorophenols C. Cornelis, J. Bierkens, A. Standaert

Study accomplished under the authority of OVAM 2016/MRG/R/0512 February 2017

All rights, amongst which the copyright, on the materials described in this document rest with the Flemish Institute for Technological Research NV (“VITO”), Boeretang 200, BE-2400 Mol, Register of Legal Entities VAT BE 0244.195.916. The information provided in this document is confidential information of VITO. This document may not be reproduced or brought into circulation without the prior written consent of VITO. Without prior permission in writing from VITO this document may not be used, in whole or in part, for the lodging of claims, for conducting proceedings, for publicity and/or for the benefit or acquisition in a more general sense.

Table of Contents

Chlorinated aliphatic substances, chlorobenzenes and chlorophenols

I

TABLE OF CONTENTS

List of acronyms ________________________________________________________________ III

List of modifications _____________________________________________________________ IV

Substance data sheets chlorinated aliphatic substances _____________________ 7 CHAPTER 4.

4.1. Dichloromethane 8

4.2. Tetrachloromethane 10

4.3. Tetrachloroethylene 12

4.4. Trichloroethylene 14

4.5. 1,1,1-Trichloroethane 16

4.6. 1,1,2-Trichloroethane 18

4.7. 1,1-Dichloroethane 20

4.8. 1,2-Dichloroethane 22

4.9. cis-1,2-Dichloroethylene 24

4.10. trans-1,2-Dichloroethylene 26

4.11. Vinylchloride 28

4.12. Trichloromethane 30

Substance data sheets chlorobenzenes __________________________________ 32 CHAPTER 5.

5.1. Monochlorobenzene 32

5.2. 1,2-Dichlorobenzene 34



5.5. Trichlorobenzene 40

5.6. Tetrachlorobenzene 42

5.7. Pentachlorobenzene 44

5.8. Hexachlorobenzene 46

Substance data sheets chlorophenols ___________________________________ 48 CHAPTER 6.

6.1. 2-Chlorophenol 48

6.2. 2,4-Dichlorophenol 50

6.3. 2,4,5-Trichlorophenol 52

6.4. 2,4,6-Trichlorophenol 54

6.5. 2,3,4,6-Tetrachlorophenol 56

Table of Contents


II

6.6. Pentachlorophenol 58

List of acronyms


III

LIST OF ACRONYMS

ABS Absorption factor Al Aluminum content BCF Bioconcentration factor BTEXS benzene, toluene, ethylbenzene, styrene BTF Biotransfer factor Da Diffusion coefficient in air Dpe Diffusion coefficient in polyethylene Dpvc Diffusion coefficient in PVC Dw Diffusion coefficient in water FA Factor used when calculating dermal absorption from water Fe Iron content Kd Sorption coëfficient soil-water Koa Distribution coefficient octanol-air Koc Distribution coefficient organic carbon-water Kow Distribution coefficient octanol-water Kp Dermal permeability coefficient MTBE methyl-t-butylether OVAM Openbare Vlaamse Afvalstoffenmaatschappij (Public Waste Agency of Flanders) PAK polycyclic aromatic hydrocarbons Ptot Total phosphorus content TCL Tolerable Concentration in Air TDI Tolerable Daily Intake TGD Technical Guidance Document VMM Vlaamse MilieuMaatschappij (Flanders Environment Agency)

List of modifications


IV

LIST OF MODIFICATIONS

28/09/2016 The CAS number for trichloroethylene was corrected 12/01/2017 The CAS number of monochlorobenzene was corrected 07/02/2017 Typos corrected

Introduction

Chlorinated aliphatic substances, chlorobenzenes and chlorophenols 5

INTRODUCTION

The substance data sheets summarise the data as available in S-Risk 1.0. The substance data sheets are a copy of those used for the calculation of the proposed soil clean-up values in Flanders. Following changes in model equations in S-Risk compared to the formerly used Vlier-Humaan model, some new parameter values had to be introduced. Also some supplementary options available in S-Risk required changes to the input data for which new values had to be collected. The most important changes are;

Dermal absorption: Two new parameters are used that replace the formely used parameters to calculate dermal absorption, namely the fraction adsorbed for dermal uptake via soil and dust, and the dermal permeability coefficient for dermal uptake from water. The latter parameter is combined with a parameter FA.

Bioconcentration factors plants (BCF): For metals and arsenic very often either the BCF for maize or the BCF for grass was missing. In these cases the same BCF was used for maize and grass. Because this is incorrect, there is a need to search for additional BCFs.

Bioconcentration factors plants (BCF): for organic compounds plant uptake in S-Risk can either be calculated starting from substance- and plant-specific characteristics or directly from BCF values expressed in mg/kg dm in the plant per mg/m3 soil solution. For most organic substances plant uptake is calculated. For some organic substances however, BCF values reported in the original (Vlier-Humaan) data sheets had units of mg/kg dm in the plant per mg/kg dm in the soil, which are incompatible with the current S-Risk version. For these substances plant- and substance specific characteristics were used to calculate plant uptake. If so, this is mentioned in the data sheets.

Biotransfer factors animal products (BTF): S-Risk allows to specify BTF animal products by meat, milk, kidney and liver. For inorganic substances BTF values need to be filled in. The original data sheets only provided values for meat and milk. Lacking values were collected from De Raeymaecker et al. (2005). For organic substances model calculations are always used to obtain BTF values.

Biotransfer factors eggs (BTF): S-Risk allows the user to calculate transfer to chicken eggs. This is a new feature as compared to Vlier-Humaan. However, using default settings in S-Risk this exposure route is not activated. For metals biotransfer factors to eggs have been collected and are included in the substance data sheets. For organic substances no BTF have been collected and their value has been equaled to zero. When the exposure route to eggs is activated in S-Risk the user should enter appropriate BTF values.

Toxicity data: The toxicity data in S-Risk are copied from the original substance data sheets. In contrast to Vlier-Humaan, where calculations were only possible for systemic effects and either carcinogenic or non-carcinogenic effects, S-Risk allows to make calculations for several endpoints simultaneously. As a consequence, the toxicity data in the current substance data sheets are sometimes more extensive than in the former ones.

Background exposure and background concentrations: Vlier-Humaan did only allow to enter one value for background exposure (be it depending on the type of land use) via food. In S-Risk it is possible to enter age-dependent background exposure via food. Default ratios are most often used for age-dependency (according the the ratio’s specified in the TGD). Differences between land-uses are taken into account based on the background concentrations for food that have been entered. S-Risk also separately calculates background exposure via drinking water.

Introduction


6

Limit values for food: For some substances calculated concentrations in food stuffs have to comply with existing standards. With this in mind recent legislation has been scrutinised and obsolete values were replaced by more recent ones when appropriate.

The existing information, which was copied in S-Risk is based on the following original substance data sheets:

Heavy metals: OVAM (2009c) and (OVAM, 2009d) with accompanying spreadsheet;

BTEXS: OVAM (2009a);

Chlorinated aliphatic substances: OVAM (2004) for 1,1,1-trichloroethane, 1,1,2-trichloroethane, 1,1-dichloroethane, cis-1,2-dichloroethene, trans-1,2-dichloroethene, dichloromethane, tetrachloroethene, tetrachloromethane, trichloroethene; OVAM (2009b) for 1,2-dichloroethane, vinyl chloride, trichloromethane (chloroform);

Chloro-aromatics: OVAM (2004); OVAM (2009b) for hexachloro-benzene;

PAHs: OVAM (2003a) for PAHs; OVAM (2005a) for changes in the evaluation criteria for for benzo(a)pyrene and dibenz(a,h)antracene;

Cyanides: OVAM (2004);

Trimethylbenzenes: OVAM (2003b);

Chlorophenols: OVAM (2005b)

Hexane, heptane, octane: OVAM (2004);

MTBE: OVAM (2003a) Details on the new information is always available in the report discussing the calculation of clean-up values with S-Risk (Cornelis, Bierkens, and Standaert, 2013a). Newly added or modified information compared to the original data sheets is clearly indicated in the S-Risk substance data sheets. The substance data sheets consist of 6 documents:

Part 1: Substance data sheets metals and arsenic

Part 2: Substance data sheets benzene, toluene, ethylbenzene, xylenes, styrene and trimethylbenzenes

Part 3: Substance data sheets chlorinated aliphatic substances, chloro benzenes and chlorophenols

Part 4: Substance data sheets polycylic aromatic hydrocarbons

Part 5: Substance data sheets alkanes, MTBE and cyanides

Part 6: Substance data sheets total petroleum hydrocarbons

CHAPTER 4 Substance data sheets chlorinated aliphatic substances


SUBSTANCE DATA SHEETS CHLORINATED ALIPHATIC SUBSTANCES CHAPTER 4.

Data on substances that do not derive from the former substance data sheets are indicated with N, accompanied with some explanation if appropriate. Detailed information on all new entries is given in Cornelis et al. (2013a). As the chlorinated aliphatics have been assessed in multiple background documents, the applicable report by chemical is listed below.

Chemical name Report

Dichloromethane* Cornelis and Geuzens (1995)

Tetrachloromethane* Cornelis and Geuzens (1995)

Tetrachloroethylene* Cornelis and Geuzens (1995)

Trichloroethylene* Cornelis and Geuzens (1995)

1,1,1-trichloroethane* Nouwen and Cornelis (1998)

1,1,2-trichloroethane Nouwen and Cornelis (1998)

1,1-dichloroethane Nouwen and Cornelis (1998)

c-1,2-dichloroethene Nouwen and Cornelis (1998)

t-1,2-dichloroethene Nouwen and Cornelis (1998)

1,2-dichloroethane** De Raeymaecker et al. (2003)

vinylchloride De Raeymaecker et al. (2003)

trichloromethane De Raeymaecker et al. (2003)

*: toxicology under review **: important remarks given in the substance data sheet



8

4.1. DICHLOROMETHANE

Parameter Unit Value Source

CAS nr. 75-09-2

Type organic

Dissociating no

Molecular weight g/mol 85

Solubility mg/l 1.99x104 (25°C) Kühne et al. (1995)

Vapour pressure Pa 46518 (20°C) Verschueren (1983)

Henry coefficient Pa m³/mol 116 (10°C) Gosset (1987); Wright et al.

(1992); Tse en Sandler (1992)

log Kow g/g 1.48 van den Berg (1994); US-EPA (1994b)

log Koc dm³/kg 1.361728 US-EPA (1994b)

Log Koa g/g calculated N BCF calculated

Dpe m²/d 5x10-7

van den Berg (1994)

Dpvc m²/d calculated

Diffusion coefficient air (Da) m²/d calculated

Diffusion coefficient water (Dw)

m²/d calculated

Kp [cm/h] calculated N FA - 1 N

ABS dermal soil/dust - 0 N negligible, volatile chemical

BTF beef d/kg calculated

BTF mutton d/kg calculated N BTF liver d/kg calculated N BTF kidney d/kg calculated N BTF milk d/kg calculated

BTF soil – egg d/kg 0 N values not searched for

BTF feed - egg d/kg 0 N values not searched for

Carcinogenicity 2B IARC (1986)

Systemic effects threshold

TDI oral mg/kg.d 6x10-3

WHO (1993)

TCL inhalationa)

mg/m³ 2.1x10-2

calculated on the basis of the oral TDI

TDI dermal mg/kg.d 6x10-3

same as oral TDI

averaging period child, adolescent, adult

Limit value in air mg/m³ 3 WHO (1987)

Limit value in drinking water mg/m³ 20 WHO (1993)

Limit value in plants mg/kg fw -

Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -

Egg mg/kg fw -

Dietary background adults mg/kg day 0




Dietary background children mg/kg.day 0

Background potatoes mg/kg fw 0

Background root crops mg/kg fw 0

Background bulbous plants (onion …)

mg/kg fw 0

Background fruit vegetables mg/kg fw 0

Background cabbage mg/kg fw 0

Background leafy vegetables mg/kg fw 0

Background legume mg/kg fw 0

Background beef mg/kg fw 0

Background offal mg/kg fw 0

Background milk mg/kg fw 0

Background butter mg/kg fw 0

Background eggs mg/kg fw 0

Background outdoor air mg/m³ 0 no values

Background indoor air mg/m³ 0 N no values

Background drinking water mg/m³ 0 N no values

a) The original substance data sheets express the reference value for inhalation in units of

mg/kg.d. S-Risk uses a reference value in units of mg/m³. Conversion can be done by multiplying the value in mg/kg.d with a body weight of 70 kg and an inhalation rate of 20 m³/d.



10

4.2. TETRACHLOROMETHANE


CAS nr. 56-23-5

Type organic

Dissociating no


Solubility mg/l 800 (20°C) Verschueren (1983), Broholm en

Feenstra (1995), Tse en Sandler (1992), Wright et al. (1992)

Vapour pressure Pa 12000 (20°C) van den Berg (1994)

Henry coefficient Pa m³/mol 1350 (10°C) Gosset (1987), Tse en Sandler

(1992)

log Kow g/g 2.7 US-EPA (1994b)

log Koc dm³/kg 2.22 (Koc = 164) US-EPA (1994b), Kile et al. (1995)

Log Koa g/g calculated N

BCF calculated

Dpe m²/d 8x10-7

van den Berg (1994)




m²/d calculated

Kp [cm/h] calculated N

FA - 1 N



BTF mutton d/kg calculated N

BTF liver d/kg calculated N

BTF kidney d/kg calculated N

BTF milk d/kg calculated





TDI oral mg/kg.d 7.14x10-4

WHO (1993)

TCL inhalationa)

mg/m³ 5.6x10-3

converted from 1.6.10-3

mg/kg.d with reference Hassauer et al. (1993) (cannot be traced back and in conflict with TCL)

TDI dermal mg/kg.d 7.14x10-4

oral TDI


Limit value in air mg/m³ 1.4x10-2

Hassauer et al. (1993)



Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -




Butter mg/kg fw -

Egg mg/kg fw -

Dietary background adults mg/kg day 7.00x10-5

CCRX (1994)

Dietary background children mg/kg.day relative to adult value (cfr. TGD)

N Cornelis et al. (2013b)




mg/kg fw 0










Background outdoor air mg/m³ 2.7x10-3

CCRX (1994)

Background indoor air mg/m³ 2.7x10-3

= outdoor air






12

4.3. TETRACHLOROETHYLENE


CAS nr. 127-18-4

Type organic

Dissociating no

Molecular weight g/mol 165.8

Solubility mg/l 1.50x102 (25°C) Verschueren (1983)


Henry coefficient Pa m³/mol 733 (10°C) Gosset (1987)

log Kow g/g 2.74 Verschueren (1983), Mackay (1982)



BCF calculated

Dpe m²/d 7.7x10-7

van den Berg (1994)




m²/d calculated

Kp [cm/h] 1.41x10-1

N Frasch en Barbero (2009)

FA - 1 N

ABS dermal soil/dust - 3.00x10-2

N US-EPA (1995b, 2003)











WHO (1993)

TCL inhalationa)

mg/m³ 4.9x10-2

calculated from oral TDI


= oral TDI





Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -

Egg mg/kg fw -

Dietary background adults mg/kg.day 1.40x10-3

CCRX (1994)









mg/kg fw 0











VMM (1994)


N = outdoor air






14

4.4. TRICHLOROETHYLENE


CAS nr. 79-01-6

Type organic

Dissociating no


Solubility mg/l 1.40x10

3 (20°C) Tse en Sandler (1992), Wright et

aL. (1992)


Henry coefficient Pa m³/mol 419 (10°C) Gosset (1987), Tse en Sandler

(1992), Wright et aL. (1992)

log Kow g/g 2.4 US-EPA

log Koc dm³/kg 1.939519 US-EPA


BCF calculated

Dpe m²/d 1.60x10-6

van den Berg (1994)




m²/d calculated

Kp [cm/h] 1.20x10-1

N Nakai et al. (1999)

FA - 1 N


N derived from Poet et al.

(2000) en Spalt et al. (2009)








Carcinogenicity 3 IARC (1987)



WHO (1993)

TCL inhalationa)

mg/m³ 8.3x10-2



= oral TDI





Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -

Egg mg/kg fw -





Vermeire et al. (1991)






mg/kg fw 0










Background outdoor airb)

mg/m³ 2.00x10-4

N data for the Netherlands

(2006-2008)


N = outdoor air

Background drinking water mg/m³ 0 No values



b) When the original background concentration for outdoor air was used, the risk index in S-Risk already exceeded 1 because of the difference in dealing with background concentrations in air. For that reason, more recent data were searched for.



16

4.5. 1,1,1-TRICHLOROETHANE


CAS nr. 71-55-6

Type organic

Dissociating no

Molecular weight g/mol 133.41 Verschueren (1996)

Solubility mg/l 1.02x103 (20°C) average of 6 data points

Vapour pressure Pa 14346 (20°C) average of 6 data points

Henry coefficient Pa m³/mol 726 (10°C) regression based on 23

measurements

log Kow g/g 2.45 average of 12 data points

log Koc dm³/kg 2.01 average of 8 data points


BCF calculated

Dpe m²/d 2.00x10-6

Kreule et al. (1995)

Dpvc m²/d 2.00x10-9



m²/d calculated

Kp [cm/h] 1.67x10-1

N Fan et al. (2007)

FA - 1 N












WHO (1996)

TCL inhalationa)

mg/m³ 8.2x10-1



oral TDI






Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -

Egg mg/kg fw -


Janssen et al. (1995)









mg/kg fw 0











data VMM 1995-1996


N = outdoor air






18

4.6. 1,1,2-TRICHLOROETHANE


CAS nr. 79-00-5

Type organic

Dissociating no


Solubility mg/l 4.44x103 (20°C) average of 4 data points

Vapour pressure Pa 2533 (20°C) average of 6 measurements

Henry coefficient Pa m³/mol 80 (10°C) Average of 4 measurements




BCF calculated

Dpe m²/d 2.00x10-6

= value 1,1,1-trichloroethane




m²/d calculated

Kp [cm/h] 8.40x10-2

N value in Fan et al. (2007) for

1,1,1-trichloroethane, divided by 2

FA - 1 N












US-EPA (1995a)

TCL inhalationa)

mg/m³ 3.9x10-2



= oral value




Limit value in drinking water mg/m³ 12 calculated from oral TDI


Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -

Egg mg/kg fw -









mg/kg fw 0











Van de Plassche et al. (1993)


N = outdoor air






20

4.7. 1,1-DICHLOROETHANE


CAS nr. 75-34-3

Type organic

Dissociating no


Solubility mg/l 5.40x103

(20°C) average of 5 data points

Vapour pressure Pa 25771 (20°C) regression on 13 data

Henry coefficient Pa m³/mol 249 (10°C) regression on 15 data




BCF calculated

Dpe m²/d 3.00x10-7

Kreule et al (1995)




m²/d calculated

Kp [cm/h] 2.59x10-1

N = value 1,2-dichloroethane

FA - 1 N









Carcinogenicity 3 IARC (?), cannot be traced back




TCL inhalationa)

mg/m³ 3.7x10-1



= oral value




Limit value in drinking water mg/m³ 240 from oral TDI


Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -

Egg mg/kg fw -


?, cannot be traced back









mg/kg fw 0










Background outdoor air mg/m³ 0

Background indoor air mg/m³ 0

Background drinking water mg/m³ 0





22

4.8. 1,2-DICHLOROETHANE

! The toxicological data that have been used in the calculation of the clean-up values and the data that were used in Vlier-Humaan differ significantly with regard to 1,2-dichloroethane. The data used in Vlier-Humaan and listed in the original data sheet result in higher risks. The footnote to the below substance data sheet gives further clarification. At present, it is clear that 1,2-dichloroethane should be considered a carcinogen by all routes of exposure. An evaluation of the most recent toxicological data is required.


CAS nr. 107-06-2

Type organic

Dissociating no

Molecular weight g/mol 98.97 Geometric mean

Solubility mg/l 8.59x103 (20°C) Geometric mean

Vapour pressure Pa 8528 (20°C) Geometric mean Henry coefficient Pa m³/mol 98.23 (20°C) calculated

log Kow g/g 1.52 Geometric mean log Koc dm³/kg 1.418798 Geometric mean Log Koa g/g calculated N

BCF calculated

Dpe m²/d 3.00x10-7

Van den Berg (1994)


Diffusion coefficient air (Da) m²/d 0.888 US-EPA, (1996c)


m²/d 8.64x10-5

US-EPA, (1996c)

Kp [cm/h] 2.59x10-1

N Frasch en Barbero (2009)

FA - 1 N









Carcinogenicity 2B B2

IARC (1979) US-EPA (1991a)

Local effects thresholda)

N different from Vlier-Humaan

TCL inhalation mg/m³ 7x10-1

WHO (2000)

Systemic effects no thresholda,b)

N cfr. clean-up values, different

from Vlier-Humaan

Oral slope factor (mg/kg.d)-1

1x10-2

WHO (1993)

Inhalation unit risk (mg/m³)-1

1x10-8

dummy value (considered non-carcinogenic by inhalation)

Dermal slope factor (mg/kg.d)-1

1x10-2

= oral value

Limit in aira)

mg/m³ 7x10-1

N WHO (2000)


Limit value in plants mg/kg fw 0.01 (alle producten) Detection limit, EC (2005)

Limit value in meat




Beef mg/kg fw 0.1 Detection limit, EC (2005) Mutton mg/kg fw 0.1 Detection limit, EC (2005) Liver mg/kg fw 0.1 Detection limit, EC (2005) Kidney mg/kg fw 0.1 Detection limit, EC (2005) Milk mg/kg fw 0.1 Detection limit, EC (2005) Butter mg/kg fw 0.1 Detection limit, EC (2005) Egg mg/kg fw 0.1 Detection limit, EC (2005) Dietary background adults mg/kg day 0 WHO (2000)





mg/kg fw 0











VMM (1999, 2000) Background indoor air mg/m³ 1.20x10

-3 N = outdoor air

Background drinking water mg/m³ 5.00x10-2

N VMM (2006)

a) When calculating the clean-up values, a toxicological reference value for oral carcinogenicity

and inhalation non-carcinogenicity was used for 1,2-dichloroethane. The chemical was considered a carcinogen, which means that lifelong exposure was calculated. To fill this in the S-Risk data format, 1,2-dichloroethane is entered as a systemic carcinogen without threshold with a very low slope factor for the inhalation route (dummy value). Consequently, the oral and dermal route are accounted for in the carcinogenic effects and the inhalation route contributes only to a negligible extent. With regard to inhalation, local effects are considered as well, with the toxicological reference value from the calculation of the clean-up values. The limit in air corresponds to the value for non-carcinogenic effects.

Vlier-Humaan and the associated data sheet (part of the current ‘Basisinformatie voor risico-evaluaties’ – version 2014) list the data at which 1,2-dichloroethane is considered a carcinogen by all exposure routes. If these data would be copied, this would give following S-Risk input:

Oral systemic without threshold: 0.01 (mg/kg.d)-1

Inhalation systemic without threshold: 2.6.10-2 (mg/m³)-1

Dermal systemic without threshold: 0.01 (mg/kg.d)-1 (oral absorption factor: 1) Limiet in air : 4.10-4 mg/m³ Limiet in drinking water: 30 mg/m³

b) The original substance data sheet lists the reference values for carcinogenic non-threshold effects as a dose corresponding to an excess lifelong cancer risk of 1/105. S-Risk uses slope factors and unit risks. Conversion is as follows: slope factor ((mg/kg.d)-1) = 1.10-5/(dose at 1.10-5 (mg/kg.d)). In case of inhalation risks, the dose is first converted to a concentration by multiplying it with 70 kg (body weight) and dividing it by 20 m³/d (inhalation rate).



24

4.9. CIS-1,2-DICHLOROETHYLENE


CAS nr. 156-59-2

Type organic

Dissociating no


Solubility mg/l 800 (20°C) Average of 2 data points

Vapour pressure Pa 20990 (20°C) Regression on 9 data





BCF calculated

Dpe m²/d 4.00x10-8





m²/d calculated


FA - 1 N


BTF beef d/kg calculated BTF mutton d/kg calculated N






Carcinogenicity Not evaluated D

IARC (1998)? IRIS (1998)?



WHO (1996)

TCL inhalationa)

mg/m³ 3x10-2



= oral value






Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -

Egg mg/kg fw -











mg/kg fw 0











WHO (1996) Background indoor air mg/m³ 4.00x10

-5 N = outdoor air






26

4.10. TRANS-1,2-DICHLOROETHYLENE


CAS nr. 156-60-5

Type organic

Dissociating no


Solubility mg/l 600 (20°C) average of 2 data points

Vapour pressure Pa 34438 (20°C) regression on 9 data





BCF calculated

Dpe m²/d 4.00x10-8

Kreule et al (1995)




m²/d calculated


FA - 1 N









Carcinogenicity Not evaluated D

IARC (1998)? IRIS (1998)?



WHO (1996)

TCL inhalationa)

mg/m³ 8x10-2



= oral value

averaging period mg/m³ 8.00x10-2



Limit value in drinking water mg/kg fw -

Limit value in plants

Limit value in meat mg/kg fw -

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -











mg/kg fw 0











WHO (1996) Background indoor air mg/m³ 1.03x10

-2 N = outdoor air






28

4.11. VINYLCHLORIDE


CAS nr. 75-01-1

Type organic

Dissociating no

Molecular weight g/mol 62.5 Geometric mean

Solubility mg/l 1116 (20°C) Geometric mean Vapour pressure Pa 332678 (20°C) Geometric mean Henry coefficient Pa m³/mol 18637 (20°C) Calculated


BCF calculated

Dpe m²/d 3.00x10-7 van den Berg (1994)


Diffusion coefficient air (Da) m²/d 0.912 (25°C) US-EPA (1996c)


m²/d 1.06E-05 (25°C) US-EPA (1996c)


FA - 1 N









Carcinogenicity 1 A

IARC (1979) US-EPA (2000)

Systemic effects thresholda)

N Supplementary to Vlier-

Humaan data


US-EPA (2000)

TCL inhalationb)

mg/m³ 1x10-1

US-EPA (2000)


= oral value


Systemic effects no thresholdc)


6x10-2

WHO (1996)

Inhalation unit risk (mg/m³)-1

1x10-3

WHO (2000)


6x10-2

= oral value


WHO (2000)



Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -




Butter mg/kg fw -

Egg mg/kg fw -

Dietary background adults mg/kg day 0 WHO (2000)





mg/kg fw 0











data VMM (1999, 2000) Background indoor air mg/m³ 4.60x10

-4 N = outdoor air

Background drinking water mg/m³ 5.00x10-2

N VMM (2006)

a) Vinylchloride is a human carcinogen by all exposure routes. The carcinogenic effect is the most

critical effect and was used to calculated the soil remediation values. In addition to the carcinogenic reference values, the S-Risk data sheet also provides the reference values for the non-carcinogenic effects of vinylchloride that were referenced in the background document to the soil remediation values.

b) The original substance data sheets express the reference value for inhalation in units of mg/kg.d. S-Risk uses a reference value in units of mg/m³. Conversion can be done by multiplying the value in mg/kg.d with a body weight of 70 kg and an inhalation rate of 20 m³/d.

c) The original substance data sheet lists the reference values for carcinogenic non-threshold effects as a dose corresponding to an excess lifelong cancer risk of 1/105. S-Risk uses slope factors and unit risks. Conversion is as follows: slope factor ((mg/kg.d)-1) = 1.10-5/(dose at 1.10-5 (mg/kg.d)). In case of inhalation risks, the dose is first converted to a concentration by multiplying it with 70 kg (body weight) and dividing it by 20 m³/d (inhalation rate).



30

4.12. TRICHLOROMETHANE


CAS nr. 67-66-3

Type organic

Dissociating no

Molecular weight g/mol 119.39 Geometric mean Solubility mg/l 8100 (20°C) Geometric mean Vapour pressure Pa 20064 (20°C) Geometric mean Henry coefficient Pa m³/mol 296 (20°C) Calculated


BCF calculated

Dpe m²/d 3.00x10-7 van den Berg (1994)


Diffusion coefficient air (Da) m²/d 0.8976 (25°C) US-EPA (1996c)


m²/d 8.64x10-5

(25°C) US-EPA (1996c)

Kp [cm/h] 1.66x10-1

N Islam et al. (1996) in Fan et

al. (2007)

FA - 1 N










IARC (1999b) US-EPA (2001)


N not included in standard


US-EPA (2001)

TCL inhalationb)

mg/m³ 1x10-1

ATSDR


= oral value

Systemic effects no threshold


1.5x10-3

WHO (1996)

inhalation unit riskc)

(mg/m³)-1

2.3x10-2

US-EPA (2001)

Dermal slop factor (mg/kg.d)-1

1.5x10-3

= oral value


US-EPA (2001)

Limit value in drinking water mg/m³ 20 WHO (1996)? factor 10 difference


Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -




Butter mg/kg fw -

Egg mg/kg fw -






mg/kg fw 0











Average from VMM (1999, 2000)


N = outdoor air

Background drinking water mg/m³ 20 N VMM (2006)

a) Trichloromethane is a human genotoxic carcinogen by all exposure routes. The carcinogenic

effect is the most critical effect and was used to calculated the soil remediation values. In addition to the carcinogenic reference values, the S-Risk data sheet also provides reference values for the non-carcinogenic effects of vinylchloride. These values were selected from the values referenced in the background document to the soil remediation values.



CHAPTER 5 Substance data sheets chlorobenzenes


32

SUBSTANCE DATA SHEETS CHLOROBENZENES CHAPTER 5.

Data on substances that do not derive from the former substance data sheets are indicated with N, accompanied with some explanation if appropriate. Detailed information on all new entries is given in Cornelis et al. (2013a).

5.1. MONOCHLOROBENZENE


CAS nr. 108-90-7 ATSDR (1990)

Type organic

Dissociating no


Solubility mg/l 500 (20°C) Verschueren (1983)


Henry coefficient Pa m³/mol calculated

log Kow g/g 2.83 U.S.-EPA (1994b)

log Koc dm³/kg 2.238046 U.S.-EPA (1994b)


BCF calculated

Dpe m²/d 3.5x10-6

van den Berg (1994)




m²/d calculated


FA - 1 N

ABS dermal soil/dust - 0.1 N = other chlorobenzenes








Carcinogenicity assessed as non-carcinogen

?



WHO (1993)

TCL inhalationa)

mg/m³ 3x10-1

calculated from oral value


= oral value

averaging period mg/m³ 1.30x10-1



Limit value in drinking water mg/kg fw -




Limit value in plants

Limit value in meat mg/kg fw -

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -


Dietary background children mg/kg.day




mg/kg fw 0

















34

5.2. 1,2-DICHLOROBENZENE

At risk assessment, the risks of 1,2-dichlorobenzene and 1,3-dichlorobenzene must be combined. The sum of the risk indices (RI values) of both chemicals should not exceed 1.


CAS nr. 95-50-1

Type organic

Dissociating no



Kühne et al. (1995)


Henry coefficient Pa m³/mol -

log Kow g/g 3.1 Verschueren (1983) Kile et al. (1995)

log Koc dm³/kg calculated


BCF calculated

Dpe m²/d 2.00x10-6

van den Berg (1994), value 1,4-dichlorobenzene




m²/d calculated


FA - 1 N

ABS dermal soil/dust - 0.1 N US-EPA (2004)






BTF soil - egg d/kg 0 N values not searched for


Carcinogenicity

Systemic effects threshold assessed as non-carcinogen

?


WHO (1993)

TCL inhalationa)

mg/m³ 1.5 Calculated on the basis of the oral TDI


= oral value





Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -




Butter mg/kg fw -

Egg mg/kg fw -






mg/kg fw 0

















36


At risk assessment, the risks of 1,2-dichlorobenzene and 1,3-dichlorobenzene must be combined. The sum of the risk indices (RI values) of both chemicals should not exceed 1.


CAS nr. 541-73-1

Type organic

Dissociating no



Kühne et al. (1995)



log Kow g/g 3.38 Verschueren (1983)



BCF calculated

Dpe m²/d 2.00x10-6

van den Berg (1994), value 1,4-dichlorobenzene




m²/d calculated

Kp [cm/h] calculated

FA - 1 N










?



WHO (1993)

TCL inhalationa)

mg/m³ 1.5 Calculated on the basis of the oral TDI


= oral value

Limit value in air mg/m³ 0.26 Hassauer et al. (1993)



Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -




Egg mg/kg fw -


Dietary background children mg/kg.day




mg/kg fw 0

















38



CAS nr. 106-46-7

Type organic

Dissociating no


Solubility mg/l 4.90x10-1

(22°C) Verschueren (1983)



log Kow g/g 3.46 Verschueren (1983) Mackay (1982)

log Koc dm³/kg 2.689309 US-EPA (1994b) Kile et al. (1995)


BCF calculated

Dpe m²/d 2.00x10-6

van den Berg (1994)




m²/d calculated


FA - 1 N










?



WHO (1993)

TCL inhalationa)

mg/m³ 3.75x10-1



= oral value

Limit value in air mg/m³ 8x10-1

US-EPA, (1996a)



Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -

Egg mg/kg fw -









mg/kg fw 0

















40

5.5. TRICHLOROBENZENE


CAS nr. 120-82-1

Type organic

Dissociating no


Solubility mg/l 19 bij 22°C Verschueren (1983)

Vapour pressure Pa 18.7 (20°C) van den Berg (1994)


log Kow g/g 4.03 US-EPA (1994b)



BCF calculated

Dpe m²/d 1.00x10-6

van den Berg (1994)




m²/d calculated


FA - 1 N










?



WHO (1993)

TCL inhalationa)

mg/m³ 2.7x10-2



= oral TDI





Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -

Egg mg/kg fw -









mg/kg fw 0

















42

5.6. TETRACHLOROBENZENE


CAS nr. 634-66-2

Type organic

Dissociating no


Solubility mg/l 3.50 (22°C) Verschueren (1983)



log Kow g/g 4.6 Chiou (1985)



BCF calculated

Dpe m²/d 1.00x10-6

van den Berg (1994)




m²/d calculated


FA - 1 N












US-EPA (1991c)

TCL inhalationa)

mg/m³ 1x10-3



= oral value

Limit value in air mg/m³ -

Limit value in drinking water mg/m³ 9 calculated on the basis of the oral TDI


Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -

Egg mg/kg fw -









mg/kg fw 0

















44

5.7. PENTACHLOROBENZENE


CAS nr. 608-93-5

Type organic

Dissociating no



(25°C) Kühne et al. (1995)



log Kow g/g 5.19 Mackay (1982)



BCF calculated

Dpe m²/d 1.00x10-6

van den Berg (1994)




m²/d calculated


FA - 1 N










?



US-EPA (1988b)

TCL inhalationa)

mg/m³ 3x10-3



= oral value


Limit value in drinking water mg/m³ 2.40 calculated on the basis of the oral TDI


Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -

Egg mg/kg fw -









mg/kg fw 0

















46

5.8. HEXACHLOROBENZENE


CAS nr. 118-74-1

Type organic

Dissociating no



Geometric mean

Vapour pressure Pa 0.00187 Geometric mean

Henry coefficient Pa m³/mol 47.5 calculated


BCF calculated

Dpe m²/d 3.00x10-7

van den Berg (1994)


Diffusion coefficient air (Da) m²/d 0.468 US-EPA (1996c)


m²/d 5.04x10-5

US-EPA (1996c)


FA - 1 N


N US-EPA (2004)









IARC (2001)

US-EPA (1996b)

Systemic effects threshold a)

N not in remediation value

calculation TDI oral mg/kg.d 8x10

-4 US-EPA (1996b)

TCL inhalationb)

mg/m³ 2.8x10-2



= oral value



3x10-1

WHO (1996)

Inhalation unit risk c)

(mg/m³)-1

4.6x10-1

US-EPA (1996b)


3x10-1

= oral value


US-EPA (1996b)


Limit value in plants mg/kg fw 0.01 grain and tea 0.01: the rest

Detection limit

Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -




Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -

Egg mg/kg fw -






mg/kg fw 0











conservative estimate WHO (1997)


= outdoor air


a) Trichloromethane is a human genotoxic carcinogen by all exposure routes. The carcinogenic

effect is the most critical effect and was used to calculated the soil remediation values. In addition to the carcinogenic reference values, the S-Risk data sheet also provides reference values for the non-carcinogenic effects of vinylchloride. These values were selected from the values referenced in the background document to the soil remediation values.



CHAPTER 6 Substance data sheets chlorophenols


48

SUBSTANCE DATA SHEETS CHLOROPHENOLS CHAPTER 6.

Data on substances that do not derive from the former substance data sheets are indicated with N, accompanied with some explanation if appropriate. Detailed information on all new entries is given in Cornelis et al. (2013a).

6.1. 2-CHLOROPHENOL


CAS nr. 95-57-8

Type organic

Dissociating yes

Acid dissociation yes

pKa 8.47

Molecular weight g/mol 128.56 Mackay et al (1995)

Solubility mg/l 1.86x104 (25°C) average

Vapour pressure Pa 294 (25°C) average


log Kow g/g 2.13 average

log Koc dm³/kg not used dissociating


BCF calculated

Dpe m²/d 5.00x10-9

Lijzen et al. (2001)

Dpvc m²/d 5.00x10-12

Diffusion coefficient air (Da) m²/d 0.432 RAIS-online


m²/d 8.18x10-5

RAIS-online


FA - 1 N

ABS dermal soil/dust - 0.1 N RAIS-online






BTF soil - egg d/kg 0 N rapid screening did not

provide values

BTF feed - egg d/kg 0 N rapid screening did not

provide values

Carcinogenicity 2B IARC (1999a) (polychlorophenoles)



IRIS (1993)

TCL inhalationa)

mg/m³ 1.75x10-2






= oral value


Limit value in air mg/m³ 1.75E-02 calculated on the basis of the

oral TDI

Limit value in drinking water mg/m³ 15 calculated on the basis of the TDI

Limit value in plants mg/kg fw

Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -

Egg mg/kg fw -

Dietary background adults mg/kg day 0 Baars et al. (2001)





mg/kg fw 0










Background outdoor air mg/m³ 0 Baars et al. (2001)

Background indoor air mg/m³ 0 N = outdoor air






50

6.2. 2,4-DICHLOROPHENOL


CAS nr. 102-83-2

Type Organic

Dissociating yes


pKa 7.9



Vapour pressure Pa 25.5 (25°C) average





BCF calculated

Dpe m²/d 1.00x10-7





m²/d 7.58x10-5

RAIS-online

Kp [cm/h] NaN N

FA - 1 N







BTF soil - egg d/kg 0 N rapid screening does not

provide values

BTF feed - egg d/kg 0 N rapid screening does not

provide values

Carcinogenicity 2B IARC (1999a) (polychlorophenols)



IRIS (1988a)

TCL inhalationa)

mg/m³ 1.05x10-2



= oral TDI

averaging period Child, adolescent, adult

Limit value in air mg/m³ 1.05x10

-2 calculated on the basis of the

oral TDI



Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -




Milk mg/kg fw -

Butter mg/kg fw -

Egg mg/kg fw -






mg/kg fw 0

















52

6.3. 2,4,5-TRICHLOROPHENOL


CAS nr. 95-95-4

Type organic

Dissociating yes


pKa 6.98








BCF calculated

Dpe m²/d 5.00x10-7





m²/d 6.07E-05 RAIS-online


FA - 1 N








provide values


provide values




IRIS (1991b)

TCL inhalationa)

mg/m³ 3.5x10-1



= oral value




oral TDI



Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -




Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -

Egg mg/kg fw -






mg/kg fw 0

















54

6.4. 2,4,6-TRICHLOROPHENOL


CAS nr. 88-06-2

Type organic

Dissociating yes


pKa 6.12

Molecular weight g/mol 197.45 (25°C) Mackay et al (1995)


Vapour pressure Pa 2.66 average





BCF calculated

Dpe m²/d 5.00x10-7





m²/d 0.000054 RAIS-online


FA - 1 N








provide values


provide values



N not included in standard


US-EPA (2007)

TCL inhalationb)

mg/m³ 3.5x10-3



= oral value




1.1x10-2

IRIS (1994a)

Inhalation unit riskc)

(mg/m³)-1

3.1x10-3

IRIS (1994a)


1.1x10-2

= oral value


IRIS (1994a)



Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -




Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -

Butter mg/kg fw -

Egg mg/kg fw -






mg/kg fw 0












Background drinking water mg/m³ 0 N No values

a) 2,4,6-Trichlorophenol is a genotoxic carcinogen by all exposure routes and the carcinogenic

reference values were used when calculating soil remediation values. These data were taken over in the S-Risk substance data sheet. In addition to this, data for the non-carcinogenic effects of 2,4,6-trichlorophenol were searched for and added to the S-Risk substance data sheet.





56

6.5. 2,3,4,6-TETRACHLOROPHENOL


CAS nr. 58-90-2

Type organic

Dissociating yes


pKa 5.4

Molecular weight g/mol 231.89 (25°C) Mackay et al (1995)


Vapour pressure Pa 0.64 average





BCF calculated

Dpe m²/d 1.00x10-6





m²/d 6.14x10-5

RAIS-online


FA - 1 N








provide values


provide values




US-EPA (1992)

TCL inhalationa)

mg/m³ 1.05x10-1



= oral value

averaging period



oral TDI



Limit value in meat

Beef mg/kg fw -

Mutton mg/kg fw -

Liver mg/kg fw -

Kidney mg/kg fw -

Milk mg/kg fw -




Butter mg/kg fw -

Egg mg/kg fw -






mg/kg fw 0

















58

6.6. PENTACHLOROPHENOL


CAS nr. 87-86-5

Type organic

Dissociating yes


pKa 4.9


Solubility mg/l 17.2 (25°C) average






BCF calculated

Dpe m²/d 2.24x10-6





m²/d 5.28x10-5

RAIS-online


FA - 0.9 N US-EPA, 2004


N RAIS-online







provide values


provide values


Systemic effects threshold a)

N not part of calculation of

remediation values


US-EPA (2010)

TCL inhalationb)

mg/m³ 1.75x10-2



= oral value


Systemische effecten geen drempel


1.1x10-1

US-EPA IRIS (1993) – no longer available

Inhalation unit riskc)

(mg/m³)-1

3.2x10-2



1.1x10-1

= oral value



Limit value in plants mg/kg fw 0.01 (all plants) N EC (2005)




Limit value in meat N

Beef mg/kg fw 0.01 EC (2005)

Mutton mg/kg fw 0.01 EC (2005)

Liver mg/kg fw 0.01 EC (2005)

Kidney mg/kg fw 0.01 EC (2005)

Milk mg/kg fw 0.01 EC (2005)

Butter mg/kg fw 0.01 EC (2005)

Egg mg/kg fw 0.01 EC (2005)


Baars et al. (2001)






mg/kg fw 0











Baars et al. (2001)


N = outdoor air


a) Pentachlorophenol is a genotoxic carcinogen by all exposure routes and the carcinogenic

reference values were used when calculating soil remediation values. These data were taken over in the S-Risk substance data sheet. In addition to this, data for the non-carcinogenic effects of 2,4,6-trichlorophenol were searched for and added to the S-Risk substance data sheet.



References


60

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