Registration Dossier
Registration Dossier
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EC number: 258-556-7 | CAS number: 53445-37-7
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:
- 2005
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
Data source
Materials and methods
- Model:
- calculation according to Mackay, Level I
- Calculation programme:
- Self-made, equivalent to Level I V. 2.11 with standard settings
- Release year:
- 2 005
- Media:
- air - biota - sediment(s) - soil - water
Test material
- Reference substance name:
- 2,2,4(or 2,4,4)-trimethyladipic acid
- EC Number:
- 258-556-7
- EC Name:
- 2,2,4(or 2,4,4)-trimethyladipic acid
- Cas Number:
- 53445-37-7
- Molecular formula:
- C9H16O4
- IUPAC Name:
- 2,2,4-trimethylhexanedioic acid; 2,4,4-trimethylhexanedioic acid
- Details on test material:
- 2,2,4(or 2,4,4)-Trimethyladipic acid
Constituent 1
Study design
- Test substance input data:
- Molecular weight: 188.23 g/mol
log Kow: 1.38
Vapour pressure: 0.001 Pa
Water solubility: 99.0 g/l
Melting point: 35.0 °C - Environmental properties:
- Air: 6 000 000 000 m3, 1.206 g/l
Water: 7 000 000 m3, 1.0 g/ml
Soil: 45 000 m3, 1.5 g/ml, 2.0 % OC
Sediment: 21 000 m3, 1.3 g/ml, 5.0 % OC
Susp. Sediment: 35 m3, 1.5 g/ml, 16.7 % OC
Fish: 7 m3, 1.0 g/ml, 5.0 % fat
Aerosol: 0.12 m3, 1.5 g/ml
Temperature: 20 °C
Results and discussion
Percent distribution in media
- Air (%):
- 0
- Water (%):
- 99.61
- Soil (%):
- 0.19
- Sediment (%):
- 0.19
- Susp. sediment (%):
- 0
- Biota (%):
- 0
- Aerosol (%):
- 0
Any other information on results incl. tables
Air: 0.0001 %
Water: 99.6148 %
Soil: 0.1908 %
Sediment: 0.1929 %
Susp. Sediment: 0.0012 %
Fish: 0.0001 %
Aerosol: 0.00001 %
Applicant's summary and conclusion
- Conclusions:
- According to a Mackay Level I model calculation, the main target compartment for 2,2,4(or 2,4,4)-trimethyladipic acid will be the hydrosphere (99.6 %), followed by sediment (0.2 %) and soil (0.2 %).
- Executive summary:
According to a Mackay Level I model calculation, the main target compartment for 2,2,4(or 2,4,4)-trimethyladipic acid will be the hydrosphere (99.6 %), followed by sediment (0.2 %) and soil (0.2 %).
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