Registration Dossier
Registration Dossier
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EC number: 236-425-5 | CAS number: 13361-34-7
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
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable method
Data source
Reference
- Reference Type:
- other: Mackay Level I calculation
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
- Model:
- calculation according to Mackay, Level I
- Calculation programme:
- Level I Version 3.0
- Release year:
- 2 004
- Media:
- air - biota - sediment(s) - soil - water
Test material
- Reference substance name:
- 2-ethylhexyl cyanoacetate
- EC Number:
- 236-425-5
- EC Name:
- 2-ethylhexyl cyanoacetate
- Cas Number:
- 13361-34-7
- Molecular formula:
- C11H19NO2
- IUPAC Name:
- 2-ethylhexyl 2-cyanoacetate
- Reference substance name:
- O=C(OCC(CCCC)CC)CC(#N)
- IUPAC Name:
- O=C(OCC(CCCC)CC)CC(#N)
- Details on test material:
- - Name of test material (as cited in study report): Acetic acid, cyano-, 2-ethylhexyl ester
Constituent 1
Constituent 2
Study design
- Test substance input data:
- - Molar mass: 197.28 g/mol (EpiWin)
- Data temperature: 20 °C (EpiWin)
- Water solubility: 102 mg/L (EpiWin)
- Vapour pressure: 0.341 Pa (EpiWin)
- log Pow: 3.6 (EpiWin)
- Melting point: 43.56 °C (EpiWin) - Environmental properties:
- Volume Density Org. C Fish lipid
(m³) (kg/m³) (g/g) (g/g)
air 6.0E+09 1.19
water 7.0E+06 1000
soil 45000 1500 0.02
sediment 21000 1300 0.05
susp. part. 35.0 1500 0.167
fish 7.0 1000 0.05
aerosole 0.120 1500
Results and discussion
Percent distribution in media
- Air (%):
- 12.4
- Water (%):
- 53.6
- Soil (%):
- 16.9
- Sediment (%):
- 17
- Susp. sediment (%):
- 0
- Biota (%):
- 0
- Aerosol (%):
- 0
Any other information on results incl. tables
Over time, the substance will preferentially distribute into the compartments water (53.6%), sediment (17%), soil (16.9%) and air (12.4%).
The data refer to the uncharged molecule (pKa value: 10.50). Since the substance will be ionized under environmentally relevant conditions, the distribution into water may be underestimated.
Applicant's summary and conclusion
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