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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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