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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:
2015
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

Constituent 1
Chemical structure
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

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