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:
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

Reference
Name:
Unnamed
Type:
Constituent

Study design

Test substance input data:
- Molar mass: 430.72 g/mol (calculated by EPISuite v.4.11)
- Data temperature: 25 °C
- Water solubility: 0.0013 mg/L (Henkel 2014, report no. 13-19484/1-2/14-01255/1-2)
- Vapour pressure: 1.8E-06 Pa (calculated by EPISuite v4.11, MPBVP v1.43, BASF SE, 2017)
- log Kow: 12.0 (EPISuite v.4.11, KOWWIN v1.68 calculated a log Kow of 12.18; the max. value of the model parameters is 12.0)
- Melting point: 3.0 °C (Ullmann 2008; range between 2.5 and 3.5°C)
Environmental properties:
see "Any other information on materials and methods incl. tables"

Results and discussion

Percent distribution in media

Air (%):
0
Water (%):
0
Soil (%):
49.5
Sediment (%):
50.1
Susp. sediment (%):
0.3
Biota (%):
0
Aerosol (%):
0

Any other information on results incl. tables

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

Applicant's summary and conclusion