Registration Dossier

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:
2016
Report Date:
2016

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

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent
Details on test material:
- Name of test material: TEA

Study design

Test substance input data:
The following physicochemical properties of the substance were used to calculate the distribution:
molecular mass: 149.19 g/mol
data temperature: 20 °C
log Kow: -2.3 (1)
watersolubility: 1E+06 g/m³ (2)
vapour pressure: 0.0000282 Pa (3)
melting point: 20.5 °C (4)

source:
(1) @25°C, pH7.1; BASF AG, 1991; report no.: 90P03095.03
(2) @20°C; BASF AG, 1985; report no.: BRU 85.223
(3) @21°C; Knovel DIPPR, 2008
(4) @1013.25 hPa; HSDB, 2006
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

Water (%):
100

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment water (100%).

The substance will be ionized under environmentally relevant conditions, therefore, the distribution into water seems realistic .

Applicant's summary and conclusion