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
Title:
Unnamed
Year:
2018
Report Date:
2018

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: 146.23 g/mol
- Data temperature: 25 °C (Epi Suite v4.11, BASF SE, 2018)
- Water solubility: 1E+06 mg/L (Epi Suite v4.11, BASF SE, 2018)
- Vapour pressure: 110 Pa (at 25 °C, Epi Suite v4.11, BASF SE, 2018)
- log Pow: -0.75 (Epi Suite v4.11, BASF SE, 2018)
- Melting point: -1.94 °C (Epi Suite v4.11, BASF SE, 2018)
Environmental properties:
see "Any other information on materials and methods incl. tables"

Results and discussion

Percent distribution in media

Air (%):
0.6
Water (%):
99.4

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment water (99.4%) and slightly into the compartment air (0.6%).

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

The data refer to the uncharged molecule (calculated pKa value: 9.77, SPARC On-Line Calculator, BASF SE, 2018)

Applicant's summary and conclusion