Registration Dossier
Registration Dossier
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 203-233-8 | CAS number: 104-75-6
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- (Q)SAR
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
see Mackay, D. 2001. "Multimedia Environmental Models: The Fugacity Approach - Second Edition", Lewis Publishers, Boca Raton, pp. 1-261.
2. MODEL (incl. version number)
Mackay Level I v3.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- molar mass
- temperature
- water solubility
- vapor pressure
- melting point
- log kow
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For details see Mackay, D. (2001); Mackay et al. (1996)
5. APPLICABILITY DOMAIN
For details see Mackay, D. (2001); Mackay et al. (1996)
6. ADEQUACY OF THE RESULT
A Level I calculation is not required under REACh but gives a general impression of the likely media into which a chemical will tend to partition and an indication of relative concentrations in each medium.
Data source
Reference
- Reference Type:
- other company data
- 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-ethylhexylamine
- EC Number:
- 203-233-8
- EC Name:
- 2-ethylhexylamine
- Cas Number:
- 104-75-6
- Molecular formula:
- C8H19N
- IUPAC Name:
- 2-ethylhexylamine
- Details on test material:
- - Name of test material (as cited in study report): 2-ethylhexylamine
Constituent 1
Study design
- Test substance input data:
- The following physico-chemical properties of the substance were used to calculate the distribution:
- molecular mass: 129.25 g/mol
- data temperature: 20 °C
- log Kow: 2.82 (1)
- water-solubility: 2500 g/m³ (25 °C) (2)
- Henry´s law constant: 8.27 Pa*m³/mol (3)
- vapour pressure: 160 Pa (20°C) (4)
- melting point: -76 °C (5)
source:
(1) Hansch et al., 1995
(2) Stephenson R., 1993
(3) Calculated by Mackay Level I program
(4) Knovel Hawley's, 2002
(5) Gestis database 2009 - 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 (%):
- 72.5
- Water (%):
- 24.9
- Soil (%):
- 1.3
- Sediment (%):
- 1.3
Any other information on results incl. tables
Over time, the substance will preferentially distribute into the compartment air (72.5%) and air (24.9%)
The data refer to the uncharged molecule (pKa value 1: 10.41. The substance is supposed to be charged under environmentally relevant conditions. Therefore the distribution into water may be still 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.
