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

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

other information

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:

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

EC Number:

939-489-9

Molecular formula:

C7 H16 N2

IUPAC Name:

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

Study design

Test substance input data:

- Molar mass: 128.22 g/mol (EPI Suite 4.11)
- Data temperature: 20 °C (BASF SE, report no. 11L00071,report no. 2008.109.1 )
- Water solubility: 1E+006 (BASF SE, report no. 11L00071, @20°C, 2011)
- Vapour pressure: 0.135 (BASF SE, report no. 2008.109.1, @20°C, 2008)
- Log Pow:12 (BASF SE, report no.11L00071, @23°C, pH12, 2011)
- Melting point: -92.00 (BASF SE, report no. 11L00071, 2011)

Environmental properties:

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

Results and discussion

Percent distribution in media

Air (%):

0.1

Water (%):

99.9

Soil (%):

0

Sediment (%):

0

Susp. sediment (%):

0

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 (0.1%).

The data refer to the uncharged molecule. However, at environmentally relevant pH conditions the substance will be ionised (calculated pKa value 1: 10.4) and the model might underestimate the distribution into water.