Registration Dossier
Registration Dossier
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EC number: 416-740-6 | CAS number: -
Distribution modelling
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:
- 2 009
- Report date:
- 2010
Materials and methods
- Model:
- other: EPI Suite v4.0 Level III fugacity model
- Calculation programme:
- Level III fugacity model
- Release year:
- 2 009
- Media:
- air - biota - sediment(s) - soil - water
Test material
- Reference substance name:
- MCP 1440
- IUPAC Name:
- MCP 1440
- Details on test material:
- SMILES notation used: CC(C)CCCCCCCCCCOC(=O)(c1ccc(C(=O)(OCCCCCCCCCCC(C)C))cc1)
The above SMILES was used a representative isomer for the test substance, CAS 162030-42-4 in the EPI Suite calculation.
Also the following values were inputed into the fugacity model:
Water Solubility = 0.00068 mg/L Log Kow =9.5 VP = 4.2 x 10-4 Pa (equiv to 3.15 x10-6 mm Hg)
Constituent 1
Constituent 2
Results and discussion
Percent distribution in media
- Air (%):
- 0.133
- Water (%):
- 5.06
- Soil (%):
- 40.2
- Sediment (%):
- 54.6
- 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 sediment compartment (54.6%), followed by the soil compartment (40.2%), water compartment (5.06%) and air (0.133%), 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 sediment and soil compartments with very little into water and the least into air.
- Executive summary:
The EPI Suite Level III fugacity model estimates that the test substance will distribute mainly into the sediment compartment (54.6%), followed by the soil compartment (40.2%), water compartment (5.06%) and air (0.133%), 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 sediment and soil compartments with very little into water and the least into air. This may be due to the fact that test substance has the potential to adsorb to organic matter (high Koc) and not to air and water since it is relatively non-volatile and poorly water soluble.
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