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EC number: 200-313-4 | CAS number: 57-11-4
Distribution modelling
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 57-11-4
- Author:
- Dr. Knoell consult GmbH
- Year:
- 2 010
- 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
- Reference substance name:
- Stearic acid
- EC Number:
- 200-313-4
- EC Name:
- Stearic acid
- Cas Number:
- 57-11-4
- Molecular formula:
- C18H36O2
- IUPAC Name:
- stearic acid
- Details on test material:
- - Chemical Type: 1
- Molecular weight: 284.6 g/mol
- Data temperature: 25 °C
- Water solubility: 0.597 mg/L
- Vapour pressure: 0.00005 Pa
- Melting point: 68.8 °C
- log Kow: 7.00
Constituent 1
Results and discussion
Percent distribution in media
- Air (%):
- 0.001
- Water (%):
- 0.063
- Soil (%):
- 49.5
- Sediment (%):
- 50.1
- Susp. sediment (%):
- 0.322
- Biota (%):
- 0.031
- Aerosol (%):
- 0
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 | 0.000000000302 | 0.000516 |
| Aerosol | 17900000 | 2140000 | 13.4 | 0.000457 |
| Water | 42.0 | 294000000 | 0.0000314 | 0.0626 |
| Suspended particles | 43100000 | 1510000000 | 32.3 | 0.322 |
| Fish | 21000000 | 14700000000 | 15.7 | 0.0313 |
| Soil | 5160000 | 232000000000 | 3.87 | 49.5 |
| Sediment | 11200000 | 235000000000 | 8.38 | 50.1 |
| Total | - | 469000000000 | - | 100 |
Fugacity: 0.000000749 Pa
Based on the level I modell the majority of the substance is calculated to partition into soil and sediment.
Applicant's summary and conclusion
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