2,2'-phenyliminodiethanol

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. SOFTWAREsee 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 v3.003. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL- molar mass- temperature- water solubility- vapor pressure- melting point- log kow4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL For details see Mackay, D. (2001); Mackay et al. (1996)5. APPLICABILITY DOMAINFor 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.

Materials and methods

Model:

calculation according to Mackay, Level I

Release year:

2 004

Media:

air - biota - sediment(s) - soil - water

Test material

Test material information

Constituent 1

Reference substance name:

2,2'-phenyliminodiethanol

EC Number:

204-368-5

EC Name:

2,2'-phenyliminodiethanol

Cas Number:

120-07-0

Molecular formula:

C10H15NO2

IUPAC Name:

2-[(2-hydroxyethyl)(phenyl)amino]ethan-1-ol

Study design

Test substance input data:

- Molar mass: 181.24 g/mol (EPISuite v4.11)- Data temperature: 20°C - Water solubility: 48400 mg/L (@20 °C; BASF SE, 2016; report no.: 15L00544)- Vapour pressure: 3.09 Pa (MPBVP v1.43, EPISuite v4.11)- log Pow: 0.63 (KOWWIN v1.68, EPISuite v4.11)- Melting point: 57 °C (Physprop Database)

Results and discussion

Percent distribution in media

Air (%):

0.4

Water (%):

95.5

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartments water (99.5%) and air (0.4%).

The data refer to the uncharged molecule (calculated pKa value: 4.36)