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Diss Factsheets

Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Study period:
2010 calculated
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The reliability rating was 2 because the data were calculated

Data source

Reference
Reference Type:
other: Computer model
Title:
Unnamed
Year:
2012

Materials and methods

Model:
other: EPI Suite v4.11 Level III fugacity model
Calculation programme:
Level III fugacity model
Release year:
2 000
Media:
air - biota - sediment(s) - soil - water

Test material

Constituent 1
Reference substance name:
Ester reaction products of isodecyl and isotridecyl alcohols with trimellitic anhydride
IUPAC Name:
Ester reaction products of isodecyl and isotridecyl alcohols with trimellitic anhydride
Details on test material:
SMILES notation used: CC(CCCCCCCOC(=O)(c1cc(C(=O)(OCCCCCCCC(C)C))c(C(=O)(OCCCCCCCCCCC(C)C))cc1))C. This represent one of many possible isomeric structures for the ester reaction products of isodecyl and isotridecyl alcohols with trimellitic anhydride, the registrant test substance

Results and discussion

Percent distribution in media

Air (%):
0.114
Water (%):
12.4
Soil (%):
87.5
Sediment (%):
0.019
Susp. sediment (%):
0
Biota (%):
0
Aerosol (%):
0

Applicant's summary and conclusion

Conclusions:
The EPI Suite Level III fugacity model estimates that the test substance will distribute mainly into the soil compartment (87.5%), followed by the water compartment (12.4%), air compartment (0.114%) and sediment (0.0194%), based on the calculated values from EPI Suite and SMILES input. Hence, the distribution/transport Level III fugacity model estimates that the test substance will partition largely mainly into the soil and water compartments with very little into sediment and air.
Executive summary:

The EPI Suite Level III fugacity model estimates that the test substance will distribute mainly  into the soil compartment (87.5%), followed by the water compartment (12.4%), air compartment (0.114%) and sediment (0.0194%), based on the calculated values from EPI Suite and SMILES input.   Hence, the distribution/transport Level III fugacity model estimates that the test substance will partition largely mainly into the soil and water compartments with very little into sediment and air.

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