1,1',1''-nitrilotripropan-2-ol

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 company data

Title:

Unnamed

Year:

2015

Report date:

2015

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',1''-nitrilotripropan-2-ol

EC Number:

204-528-4

EC Name:

1,1',1''-nitrilotripropan-2-ol

Cas Number:

122-20-3

Molecular formula:

C9H21NO3

IUPAC Name:

1-[bis(2-hydroxypropyl)amino]propan-2-ol

Details on test material:

- Name of test material (as cited in study report): 2-Propanol, 1,1',1''-nitrilotris-

Study design

Test substance input data:

The following physico-chemical properties of the substance were used to calculate the distribution:
- molecular mass: 191.27 g/mol
- data temperature: 20 °C
- log Kow: -0.01 (1)
- water-solubility: 8.3E+05 g/m³ (25 °C) (2)
- Henry´s law constant: 9.9E-07 Pa*m³/mol (3)
- vapour pressure: 8E-07 Pa (20°C) (4)
- melting point: 45 °C (5)

source:
(1) BASF AG, 1987; report no.: BRU 87.262
(2) HSDB 2006; secondary source: David & Carpenter, 1997
(3) Calculated; HENRYWIN v3.20, bond estimation method; implememted in EPISuite v4.11
(4) BASF AG, 1972; report no.: 172.096
(5) HSDB 2006; secondary source: Lide, 1998

Environmental properties:

Volume Density Org. C Fish lipid
(m³) (kg/m³) (g/g) (g/g)
air 6.0E+09 1.19
water 7.0E+06 1000
soil 45000 1500 0.02
sediment 21000 1300 0.05
susp. part. 35.0 1500 0.167
fish 7.0 1000 0.05
aerosole 0.120 1500

Results and discussion

Percent distribution in media

Water (%):

100

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartment water (100%).

The data refer to the uncharged molecule (pKa value 1: 10.7). The substance is supposed to be charged under environmentally relevant conditions. Therefore the distribution into water may be still underestimated.