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Environmental fate & pathways

Distribution modelling

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Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
2019
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:
2019
Report Date:
2019

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: 133.19 g/mol
- Data temperature: 20 °C (BASF AG, 2005, rep. no.: 079.5)
- Water solubility: 1000000 mg/L (Harlan, 2012, rep. no.: 41202877)
- Vapour pressure: 11 Pa (BASF AG, 2005, rep. no.: 079.5)
- log Pow: -0.78 (Harlan, OECD 107, 2012, rep. no.: 41202877)
- Melting point: -20 °C (Harlan, OECD 107, 2012, rep. no.: 41202877)
Environmental properties:
see "Any other information on materials and methods incl. tables"

Results and discussion

Percent distribution in media

Air (%):
0.05
Water (%):
99.9

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment water (99.9%) and slightly into the compartment air (0.05%).

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

The data refer to the uncharged molecule (measured pKa value: 9.30, Harlan, 2012, rep. no.: 41202877)

Applicant's summary and conclusion