Registration Dossier

Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Acceptable calculation method

Data source

Reference
Reference Type:
other: Mackay calculation
Title:
Unnamed
Year:
2013
Report Date:
2013

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
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material (as cited in study report): triethanolamine

Study design

Test substance input data:
The following physicochemical properties of the substance were used to calculate the distribution:

- Molar mass: 149.19 g/mol
- Data temperature: 25 °C
- Water solubility: 1000000 g/m³ (miscible; WoE, IUCLID Ch. 4.8)
- Vapour pressure: 4.79E-4 Pa (@ 25 °C, measured; PhysProp database of EPI Suite v4.11)
- log Pow: -2.3 (measured @ 25°C, pH 7.1; BASF AG, 1990; report no. 90P03095.03)
- Melting point:20.5 °C (WoE, see IUCLID Ch. 4.2)
- Henry´s law constant: 7.15E-8 Pa*m³/mol (Mackay Level I; calculated using vapour pressure and water solubility, as the substance is miscible with water, the calculation method is not suitable to determine the Henry's Law constant, see IUCLID Ch. 5.4.2)
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

* 1.21 kg/m³ at data temperature of 20 °C; 1.19 at data temperature 25 °C

Results and discussion

Percent distribution in media

Water (%):
100

Any other information on results incl. tables

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

However, the model does not consider the ionic character of the molecule at environmental relevant pH conditions.

Applicant's summary and conclusion