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Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
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 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: Mackay calculation
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:
Bis(2-ethylhexyl)amine
EC Number:
203-372-4
EC Name:
Bis(2-ethylhexyl)amine
Cas Number:
106-20-7
Molecular formula:
C16H35N
IUPAC Name:
bis(2-ethylhexyl)amine
Details on test material:
- Name of test material: Di-(2-ethylhexyl)amine

Study design

Test substance input data:
The following physicochemical properties of the substance were used to calculate the distribution:
molecular mass: 241.46 g/mol
data temperature: 25 °C
log Kow: 7.3 (1)
watersolubility: 14 g/m³ (25 °C) (2)
vapour pressure: 0.23 Pa (3)
melting point: -89 °C (4)

source:
(1) @25°C, pH 7.5; Oxea, 2010; AN-ASB 0496
(2) @20°C; Oxea, 2010; AN-ASB 0496
(3) @20°C; BASF, 2013; 11L00538
(4) (@1013.25 hPa; Oxea, 2011; 20091001101151
Environmental properties:
Volume Density Org. C Fish lipid
(m³) (kg/m³) (g/g) (g/g)
air 6.0E+09 1.21
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

Soil (%):
49.5
Sediment (%):
50.1
Susp. sediment (%):
0.3

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartments sediment (50.1%) and soil (49.5%).

However since the substance will be ionized under environmentally relevant conditions, the distribution into water may still be underestimated.

Applicant's summary and conclusion