Reaction product of 2,4-Dinitrotoluene and 2,6-Dinitrotoluene and hydrogen, deaminated

Distribution modelling

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:

2017

Report date:

2017

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:

2-methylcyclohexylamine

EC Number:

230-277-5

EC Name:

2-methylcyclohexylamine

Cas Number:

7003-32-9

Molecular formula:

C7H15N

IUPAC Name:

2-methylcyclohexanamine

Specific details on test material used for the study:

The calculation was performed for 2-Methylcyclohexylamine CAS 7003-32-9, which is one of the representative compounds of the reaction product of 2,4-Dinitrotoluene and 2,6-Dinitrotoluene and hydrogen, deaminated (EC 943-517-5, MCHAmix). For more details, see attached document 'MCHAmix justification substance identity and optical activity' in IUCLID chapter 1.2.

Study design

Test substance input data:

- Molar mass: 113.2 g/mol (EPI Suite v4.11)
- Data temperature: 25 °C (EPI Suite v4.11)
- Water solubility: 19240 mg/L (EPI Suite v4.11)
- Vapour pressure: 328 Pa (@ 20 °C, BASF AG, 1988, rep. no.: 94/1439)
- log Pow: 2.05 (EPI Suite v4.11, KOWWIN v1.68)
- Melting point: -19.05 °C (EPI Suite v4.11)

Environmental properties:

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

Results and discussion

Percent distribution in media

Air (%):

44.8

Water (%):

54.2

Soil (%):

0.481

Sediment (%):

0.486

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment Water (54.2%) and into the compartment Air (44.8%). The substance will also slightly distribute to the compartments Soil and Sediment (0.5%). The modeled data refer to the uncharged molecule (calculated pKa value: 10.38; see IUCLID Ch. 4.21). The substance will be ionized over the environmentally relevant pH range (pH 4 -9) based on a pKa of 10.38; therefore, the distribution into the water compartment may be underestimated.