1,1,3,3-tetramethylguanidine

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 calculation

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:

1,1,3,3-tetramethylguanidine

EC Number:

201-302-7

EC Name:

1,1,3,3-tetramethylguanidine

Cas Number:

80-70-6

Molecular formula:

C5H13N3

IUPAC Name:

N,N,N',N'-tetramethylguanidine

Study design

Test substance input data:

- Molar mass: 115.18 g/mol (EPI Suite v4.11)
- Data temperature: 25 °C (Lonza Ltd, rep. no.: 698-104-1122, 2015)
- Water solubility: 1000000 mg/L (Lonza Ltd, rep. no.: 698-105-0755, 2015)
- Vapour pressure: 390 Pa (@25°C, Lonza Ltd, rep. no.: 698-104-1122, 2015)
- log Pow: -0.49 (Lonza Ltd, rep. no.: 698-107-1136, 2015)
- Melting point: -80°C (Lonza Ltd, rep. no.: 698-102-0750, 2015)

Environmental properties:

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

Results and discussion

Percent distribution in media

Air (%):

1.53

Water (%):

98.5

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment water (98.5%) and slightly into the compartment air (1.53%).

The substance will be ionized at environmentally relevant pH (calculated pKa value: 12.76 SPARC v4.6, see IUCLID chapter 4.21), so the distribution into water may be underestimated. The data refer to the uncharged molecule.