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Environmental fate & pathways

Distribution modelling

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Administrative data

Endpoint:
distribution modelling
Type of information:
other: Fugacity Model
Adequacy of study:
key study
Reliability:
other: Reliable calculations of partitioning behaviour

Data source

Reference
Reference Type:
other: Fugacity Model
Title:
Level III Fugacity-Based Multimedia Environmental Model.
Author:
Stevenson, R.
Year:
2010

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
Level III Fugacity-Based Multimedia Environmental Model. v2.80
Release year:
2 004
Media:
air - biota - sediment(s) - soil - water

Test material

Constituent 1
Reference substance name:
Vegetable Oil Derivative
IUPAC Name:
Vegetable Oil Derivative
Details on test material:
Chemical property estimates were made using EPIWEB Version 4.0 (US EPA. 2009. EPIWEB Version 4.0 (January, 2009). Developed by US EPA Office of Pollution Prevention and Toxics and Syracuse Research Corporation. Available at: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (accessed June 7, 2010).)
SMILES for estimates: CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)S(=O)(=O)O)OC(=O)CCCCCCCCCCCCCCC

Chemical Properties:
Molecular weight: 939.48
log Kow = 12 (note that this is the maximum value allowed by the Level III Model and was applied to represent the molecule, the actual log Kow is likely much higher. It is expected that using log Kow of 12, the fugacity calculations result in a very high degree of partitioning to organic phases, and therefore provide an adequate representation of the partitioning behaviour of the molecule.
Vapour pressure (Pa) = 6.03e-26
Water solubility (mg/L) = 3.17e-17
Melting Point (deg C) = 349.84

Reaction half-lives for all compartments = negligible (assumed value for evaluative calculation of partitioning behaviour in the absence of significant degradation).

Study design

Environmental properties:
The standard environmental properties of the Level III model have been assumed.

Results and discussion

Percent distribution in media

Air (%):
0
Water (%):
2.5
Soil (%):
0
Sediment (%):
97.5

Applicant's summary and conclusion

Conclusions:
The substance is highly hydrophobic (log Kow >12) and will partition primarily to solid organic phases and biota. When the substance is emitted directly to the aquatic environment, it is expected to remain there and partition almost entirely to the sediment compartment (97.5%). Most of the 2.5% remaining in the bulk water compartment will be associated with suspended sediment, with a small amount also associated with biota. The fraction remaining dissolved in the water column is predicted to be negligible. Because of the substance's low vapour pressure, partitioning to the air compartment will be negligible.