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
Test material form:
other: liquid

Study design

Test substance input data:
- Molar mass: 276.43 g/mol
- Data temperature: 20°C
- Water solubility: 32 g/L (measured, BASF SE 2017, report no. 17L00093)
- Vapour pressure: 2.73E-5 Pa (MPBVP v1.43, EPI Suite v4.11)
- log Pow: 2.0 (@ pH 6, 23°C, BASF SE 2017, report no. 17L00094)
- Melting point: 156.70°C (MPBVP v1.43, EPI Suite v4.11)
Environmental properties:
see "Any other information on materials and methods incl. tables"

Results and discussion

Percent distribution in media

Air (%):
0
Water (%):
98.4
Soil (%):
0.78
Sediment (%):
0.79
Susp. sediment (%):
0
Biota (%):
0
Aerosol (%):
0

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment water (98.4%) and slightly into the compartments soil (0.8%) and sediment (0.8%).

However, since the substance will be ionized under environmentally relevant conditions, the distribution into water may still be underestimated.

The data refer to the uncharged molecule (calculated pKa value: 7.2, BASF SE 2017, report no. 17L00094)

Applicant's summary and conclusion