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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:
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

Constituent 1
Chemical structure
Reference substance name:
Pivaloyl chloride
EC Number:
221-921-6
EC Name:
Pivaloyl chloride
Cas Number:
3282-30-2
Molecular formula:
C5H9ClO
IUPAC Name:
2,2-dimethylpropanoyl chloride

Study design

Test substance input data:
- Molar mass: 120.58 g/mol
- Data temperature: 20 °C
- Water solubility: 34770 mg/L (EPISuite v4.11)
- Vapour pressure: 3859 Pa (@20°C, BASF AG, 1997; FE 97.278)
- log Pow: 0.89 (EPISuite v4.11)
- Melting point: -57 °C (@1013; GESTIS Database)
Environmental properties:
see "Any other information on materials and methods incl. tables"

Results and discussion

Percent distribution in media

Air (%):
82.5
Water (%):
17.5

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment air (82.5 %) and slightly into the compartment water (17.5%).

Applicant's summary and conclusion

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