Registration Dossier
Registration Dossier
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EC number: - | CAS number: 313644-32-5
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Referenceopen allclose all
- Reference Type:
- other: QSAR calculation
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 1 996
- Reference Type:
- publication
- Title:
- Unnamed
- Year:
- 2 001
Materials and methods
- Model:
- calculation according to Mackay, Level III
- Calculation programme:
- Level III fugacity model contained in EPI Suite (v.4.00-4.10, ©2000-2008). The model is a direct adaptation of the method that was developed by Dr. Mackay.
- Media:
- air - biota - sediment(s) - soil - water
Test material
- Reference substance name:
- 1,4-bis(7-methyloctyl) cyclohexane-1,4-dicarboxylate
- Cas Number:
- 313644-32-5
- Molecular formula:
- C26H48O4
- IUPAC Name:
- 1,4-bis(7-methyloctyl) cyclohexane-1,4-dicarboxylate
- Test material form:
- liquid
Constituent 1
Study design
- Test substance input data:
- For calculation of the distribution of partitioning the Smiles code O=C(C1CCC(C(=O)OCCCCCCCCC)CC1)OCCCCCCCCC has been used. The prediction with other isomers showed in comparable results.
No additional physical properties has been used as input. The following parameter has been estimated by the program:
Molecular Wt: 424.67
Henry's LC : 1.62e-005 atm-m3/mole
Vapor Press : 2.39e-007 mm Hg
Liquid VP : 8.4e-007 mm Hg
Melting Pt : 80.2 deg C
Log Kow : 9.97
Soil Koc : 4.58e+005
Standard emissions rates used in the calculation:
Rate (kg/hr)
Air compartment 1000
Water compartment 1000
Soil compartment 1000
Sediment 0
Results and discussion
Percent distribution in media
- Air (%):
- 0.775
- Water (%):
- 21.9
- Soil (%):
- 76.7
- Sediment (%):
- 0.634
Any other information on results incl. tables
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.775 12.5 1000
Water 21.9 360 1000
Soil 76.7 720 1000
Sediment 0.634 3.24e+003 0
Applicant's summary and conclusion
- Conclusions:
- The Mackay Level III equilibrium model estimates a distribution of the test substance mainly to the soil compartment. Approximately 21.9% are predicted for partitioning in water. Low distribution to air and sediment is estimated.
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