Registration Dossier
Registration Dossier
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EC number: 203-049-8 | CAS number: 102-71-6
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:
- other: 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:
- 2 016
- Report date:
- 2016
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
- Reference substance name:
- 2,2',2''-nitrilotriethanol
- EC Number:
- 203-049-8
- EC Name:
- 2,2',2''-nitrilotriethanol
- Cas Number:
- 102-71-6
- Molecular formula:
- C6H15NO3
- IUPAC Name:
- 2-[bis(2-hydroxyethyl)amino]ethan-1-ol
- Reference substance name:
- Reference substance 001
- Details on test material:
- - Name of test material: TEA
Constituent 1
Constituent 2
Study design
- Test substance input data:
- The following physicochemical properties of the substance were used to calculate the distribution:
molecular mass: 149.19 g/mol
data temperature: 20 °C
log Kow: -2.3 (1)
watersolubility: 1E+06 g/m³ (2)
vapour pressure: 0.0000282 Pa (3)
melting point: 20.5 °C (4)
source:
(1) @25°C, pH7.1; BASF AG, 1991; report no.: 90P03095.03
(2) @20°C; BASF AG, 1985; report no.: BRU 85.223
(3) @21°C; Knovel DIPPR, 2008
(4) @1013.25 hPa; HSDB, 2006 - Environmental properties:
- Volume Density Org. C Fish lipid
(m³) (kg/m³) (g/g) (g/g)
air 6.0E+09 1.21
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 substance will be ionized under environmentally relevant conditions, therefore, the distribution into water seems realistic .
Applicant's summary and conclusion
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