reaction mass of 4-methoxyphenol and 4-methoxy-cyclohexanone and 4-methoxy-cyclohexanol

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

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

Test material information

Constituent 1

Reference substance name:

-

EC Number:

480-410-8

EC Name:

-

Cas Number:

13482-23-0

Molecular formula:

C7 H12 O2

IUPAC Name:

Cyclohexanone, 4-methoxy-

Study design

Test substance input data:

- Molar mass: 128.17 g/mol
- Data temperature: 25 °C (Siemens Axiva GmbH, rep. no.: 001-3.0.60-01)
- Water solubility: 5E + 05 mg/L (20 °C, Bayer Cropscience GmbH, rep. no.: 001-3.060-01, 2006)
- Vapour pressure: 3.33 Pa (25 °C, Siemens Axiva GmbH, rep. no.: 001-3.0.60-01)
- log Pow: 0.29 (25 °C, calculated with KOWWIN v1.68, EPI Suite v4.11, 2018))
- Melting point: -4.17 °C (25 °C, calculated with EPI Suite v4.11, 2018)

Environmental properties:

see "Any other information on materials and methods incl. tables"

Results and discussion

Percent distribution in media

Air (%):

0.03

Water (%):

99.9

Soil (%):

0.01

Sediment (%):

0.01

Any other information on results incl. tables

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

The data refer to the uncharged molecule.