2-ethylhexylamine

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:

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

Test material information

Constituent 1

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.