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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: Accepted calculation method

Data source

Reference
Reference Type:
other: Mackay level I calculation
Title:
Distribution modelling of CAS 123-99-9
Author:
Dr. Knoell consult GmbH
Year:
2010
Bibliographic source:
Level 1 Fugacity-Based Environmental Equilibrium Partitioning Model, Trent University (2004), V3.00. Based on: Mackay, D. 2001. Multimedia Environmental Models: The Fugacity Approach-Second Edition. Lewis Publishers., Boca Raton, pp. 1-261
Report date:
2010

Materials and methods

Model:
calculation according to Mackay, Level I
Calculation programme:
Level 1 - Fugacity-Based Environmental Equilibrium Partitioning Model (Trent University (2004), v3.00)
Release year:
2 004
Media:
air - biota - sediment(s) - soil - water

Test material

Constituent 1
Chemical structure
Reference substance name:
Azelaic acid
EC Number:
204-669-1
EC Name:
Azelaic acid
Cas Number:
123-99-9
Molecular formula:
C9H16O4
IUPAC Name:
azelaic acid
Details on test material:
- Chemical Type: 1
- Molecular weight: 188.23 g/mol
- Data temperature: 25 °C
- Water solubility: 107 mg/L
- Vapour pressure: 0.000002 Pa
- Melting point: 106.5 °C
- log Kow: 1.70

Results and discussion

Percent distribution in media

Air (%):
0
Water (%):
99.2
Soil (%):
0.393
Sediment (%):
0.398
Susp. sediment (%):
0.003
Biota (%):
0
Aerosol (%):
0.001

Any other information on results incl. tables

Table 1: Distribution of octanoic acid in the environment

Compartment Z Value [mol/m³ Pa] VZ [mol/pa] Concentration [mol/m³] Amount [%]
Air 0.000403 2420000 0.000000000107 0.000121
Aerosol 189000000 22700000 50.1 0.00113
Water 284000 1990000000000 0.0753 99.2
Suspended particles 1460000 51200000 0.388 0.00255
Fish 712000 4990000 0.189 0.000249
Soil 175000 7880000000 0.0464 0.0393
Sediment 380000 7970000000 0.101 0.398
Total  - 2010000000000  - 100

Fugacity: 0.000000265 Pa

Based on the level I modell the majority of the substance is calculated to partition into the water phase.

Applicant's summary and conclusion

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