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Administrative data

Endpoint:
distribution modelling
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
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 Level I calculation
Title:
Unnamed
Year:
2017
Report date:
2017

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:
Phenethylamine
EC Number:
200-574-4
EC Name:
Phenethylamine
Cas Number:
64-04-0
Molecular formula:
C8H11N
IUPAC Name:
2-phenylethanamine

Study design

Test substance input data:
The following physicochemical properties of the substance were used to calculate the distribution:
molecular mass: 121.18 g/mol
data temperature: 25 °C
log Kow: -1.35 (1)
watersolubility: 1E+06 g/m³ (25 °C) (2)
vapour pressure: 54.4 Pa (3)
melting point: 10.89 °C (4)

source:
(1) measured; at 25°C, pH 7.3; BASF AG, 1991
(2) calculated; at 25°C; WSKOW v1.42, EPISuite v4.11
(3) calculated; at 25 °C; MPBVP v1.43, EPISuite v4.11
(4) calculated; MPBVP v1.43, EPISuite v4.11
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

Air (%):
0.2
Water (%):
99.8

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment water (99.8%) and slightly into the compartment air (0.2%).

The substance will be ionized at environmentally relevant pH, so the distribution into water may be underestimated.

The data refer to the uncharged molecule (calculated pKa value:10.01; SPARC v4.6).

Applicant's summary and conclusion