Vanillin

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Remarks:

estimated by calculation

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Accepted calculation method

Data source

Reference

Reference Type:

other: Fugacity-Based Environmental Equilibrium Partitioning Model

Title:

The fugacity model level I

Author:

Mackay D

Year:

2001

Bibliographic source:

Multimedia Environmental Models: The fugacity Approach 2nd Edition, Lewis Publishers. Boca, Raton, pp: 1-261. [available on line] , URL: http://www.trentu.ca/cemc/

Materials and methods

Model:

calculation according to Mackay, Level I

Calculation programme:

INPUT DATA USED:
Molecular weight = 152.15
Data temperature = 25° C
Log Kow = 1.17
Water solubility = 9000 mg/l
Vapour pressure = 0.3 Pa
Melting point = 81°C

Release year:

2 010

Media:

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

Test material

Test material information

Constituent 1

Reference substance name:

Vanillin

EC Number:

204-465-2

EC Name:

Vanillin

Cas Number:

121-33-5

Molecular formula:

C8H8O3

IUPAC Name:

1-butoxypropan-2-ol

Details on test material:

Not applicable, QSAR

Results and discussion

Percent distribution in media

Air (%):

0.1

Water (%):

98.6

Soil (%):

1.3

Sediment (%):

0.03