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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
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:
2020
Report Date:
2020

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: 73.14 g/mol (EPI Suite v4.11)
- Data temperature: 25 °C
- Water solubility: 1E6 mg/L (database HSDB 2007, see IUCLID Ch. 4.8)
- Vapour pressure: 31600 Pa (at 25°C, database HSDB 2007, see IUCLID Ch. 4.6)
- log Pow: 0.58 (database Beilstein 2007, see IUCLID Ch. 4.7)
- Melting point: -50 °C (database HSDB 2007, see IUCLID Ch. 4.2)
Environmental properties:
see "Any other information on materials and methods incl. tables"

Results and discussion

Percent distribution in media

Air (%):
44.4
Water (%):
55.6
Soil (%):
0.02
Sediment (%):
0.02
Susp. sediment (%):
0
Biota (%):
0
Aerosol (%):
0

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartments air (44.4%) and water (55.6%).

The substance will be ionized at lower environmentally pH (measured pka = 11.09, see IUCLID Ch. 4.21), so the distribution into water may be underestimated.

The data refer to the uncharged molecule.

Applicant's summary and conclusion