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
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
