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Environmental fate & pathways

Distribution modelling

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Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
supporting study
Study period:
Not applicable
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The environmental distribution data presented in this robust summary were estimated using the EQC model developed by Trent University. They represent the potential environmental distribution of the test substance based on constituent molecules in PEB
Cross-reference
Reason / purpose:
reference to same study

Data source

Materials and methods

Model:
other: EQC Level 1 Model Version 2.02
Calculation programme:
Calculated according to EQC Level 1 Model Version 2.02 (Trent University, 2003 EQC Fugacity-Based EQC-Equilibrium Criterion Model. Canadian Environmental Modeling Centre, Trent University, Peterborough, Ontario (http:Nwww.trentu.ca/cemc/).)

U.S. EPA. 2000. Estimations Programs Interface for Windows (EPIWIN). U.S. Environmental Protection Agency, Washington,DC.
Release year:
2 003
Media:
air - biota - sediment(s) - soil - water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
Polyethylbenzene Bottoms Stream (PEB) is 100% of the complex mixture CAS RN. 68987-42-8. PEB is a coproduct of ethylbenzene manufacture and a Class II complex mixture consisting of various isomers of alkylbenzene and diphenyl hydrocarbons.

Polyethylbenzene Bottoms (PEB, CAS RN68987-42-8) is a co-product of ethylbenzene manufacture and a Class II complex mixture. It consists of various isomers of the following principal components:
- Diphenylethanes
- Diphenylmethanes
- Triethylbenzenes
- Diphenylpropanes

Study design

Test substance input data:
Estimation Temperature:25°C

Results and discussion

Percent distribution in media

Other distribution results:
For the various components in the PEB mixture, distribution ranges are 11.9 to 99.8% in air; <0.1 to 6.2% in water; 0.2 to 84% in soil; and <0.1 to 1.9% in sediment.

Any other information on results incl. tables

Calculated partitioning data for representative constituents of PEB are listed below. The range of distribution data for constituent chemicals in each of the compartments can be used as an estimate of the partitioning behavior for such streams.

 

Substance

Constituent

Calculated Percent Distribution

Air

Water

Soil

Sediment

Sus. Sed

Biota

Diethylbenzene

79.2

0.6

19.8

0.4

<0.1

<0.1

Cyclohexylbenzene 

35.3

1.1

62.2

1.4

<0.1

<0.1

1,3,5-triethylbenzene

99.8

<0.1

0.2

<0.1

<0.1

<0.1

1,2,4-triethylbenzene

75.6

0.2

23.7

0.5

<0.1

<0.1

Diphenylmethane  

16.3

6.2

75.8

1.7

<0.1

<0.1

1.1‘-diphenylethane

28.5

5.2

64.9

1.4

<0.1

<0.1

1.2‘-diphenylethane

12.7

1.5

83.8

1.9

<0.1

<0.1

1.1‘-diphenylpropane

11.9

2.2

84

1.9

<0.1

<0.1

Applicant's summary and conclusion

Conclusions:
The partitioning data represent a potential distribution range for constituent hydrocarbon chemicals in Poly ethyl benzenes. These hydrocarbons were calculated to partition either to air or soil depending in large part on the number of ring constituents in the molecule. With the exception of cyclohexylbenzene, alkylbenzene constituents were shown to partition primarily to air and secondarily to soil. Cyclohexylbenzene and biphenyl compounds partitioned primarily to soil and secondarily to air. A small percentage of all compounds (~0.1 to 6.2%) partitions to water or sediment (~2%).
The input data used to run the EQC Level I model preferentially measured data from the EPIWIN database and estimated values calculated by the EPIWIN program based on chemical structure measured data were not available.