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Diss Factsheets

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

Constituent 1
Chemical structure
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

Applicant's summary and conclusion