Registration Dossier
Registration Dossier
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EC number: 940-272-6 | CAS number: 2097734-13-7
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- not applicable
- 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:
- Bis[C5-(linear and branched)-alkyl] benzene-1,4-dicarboxylate
- EC Number:
- 940-272-6
- Cas Number:
- 2097734-13-7
- Molecular formula:
- C18H26O4
- IUPAC Name:
- Bis[C5-(linear and branched)-alkyl] benzene-1,4-dicarboxylate
- Test material form:
- liquid
Constituent 1
Study design
- Test substance input data:
- For calculation of the partitioning the Smiles code O=C(c1ccc(C(=O)OCC(C)CC)cc1)OCCCCC has been used. The prediction with other isomers showed in comparable results.
The following substance-specific parameters were used for the calculation:
Molecular weight 306.41
Log Kow 6.6
Water Solubilty 0.079 mg/L
Melting point -91.5 °C
Boiling point 352.9 °C
Emissions rates used in the calculation
Rate (kg/hr)
Air compartment 1000
Water compartment 1000
Soil compartment 1000
Results and discussion
Percent distribution in media
- Air (%):
- 1.45
- Water (%):
- 23.2
- Soil (%):
- 73.3
- Sediment (%):
- 2.02
Any other information on results incl. tables
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.45 20.7 1000
Water 23.2 360 1000
Soil 73.3 720 1000
Sediment 2.02 3.24e+003 0
Persistence Time: 495 hr
Applicant's summary and conclusion
- Conclusions:
- The Mackay Level III equilibrium model estimates that the substance will predominantely partition to the soil compartment. Approximately 23 % are estimated to partition in water. Minor amounts are expected for sediment and air.
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