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Environmental fate & pathways

Distribution modelling

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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 company data
Title:
Unnamed
Year:
2004

Materials and methods

Model:
calculation according to Mackay, Level I
Calculation programme:
Level I Fugacity-based Environmental Equilibrium Partitioning Model Version 3.0
Release year:
2 004
Media:
air - biota - sediment(s) - soil - water

Test material

Constituent 1
Chemical structure
Reference substance name:
2,2,4-trimethylpentane
EC Number:
208-759-1
EC Name:
2,2,4-trimethylpentane
Cas Number:
540-84-1
Molecular formula:
C8H18
IUPAC Name:
2,2,4-trimethylpentane
Details on test material:
- Name of test material (as cited in study report): Pentane, 2,2,4-trimethyl-
- Analytical purity: no data

Study design

Test substance input data:
- Molar mass: 114.23 g/mol
- Data temperature: 25°C
- Water solubility: 2.44 mg/L
- Vapour pressure: 5413 Pa
- log Pow: 4.09
- Melting point: -107.3°C
- Henry's law constant: 253412,7 Pa.m3/mol
Environmental properties:
Air (Volume (m3), Density (kg/m3), Organic Carbon (g/g), Fish Lipid (g/g)): 6.00E+09, 1.19, -, -
Aerosol (Volume (m3), Density (kg/m3), Organic Carbon (g/g), Fish Lipid (g/g)):0.120, 1500
Water (Volume (m3), Density (kg/m3), Organic Carbon (g/g), Fish Lipid (g/g)): 7.00E+06, 1000, -, -
Suspended Particles (Volume (m3), Density (kg/m3), Organic Carbon (g/g), Fish Lipid (g/g)): 35.0, 1500, 0.167, -
Fish (Volume (m3), Density (kg/m3), Organic Carbon (g/g), Fish Lipid (g/g)): 7.0, 1000, -, 0.05
Soil (Volume (m3), Density (kg/m3), Organic Carbon (g/g), Fish Lipid (g/g)): 45000, 1500, 0.02, -
Sediment (Volume (m3), Density (kg/m3), Organic Carbon (g/g), Fish Lipid (g/g)): 21000, 1300, 0.04

Results and discussion

Percent distribution in media

Air (%):
100
Water (%):
0
Soil (%):
0
Sediment (%):
0
Susp. sediment (%):
0
Biota (%):
0
Aerosol (%):
0

Any other information on results incl. tables

Fugacity: 0.362 Pa

n-Octane is calculated by the Level I fugacity-based Equilibrium Partitioning model to partition 100% into the air phase.

Applicant's summary and conclusion

Conclusions:
Pentane, 2,2,4 -trimethyl- is calculated by the Level I fugacity-based Equilibrium Partitioning model to partition 100% into the air phase.
Executive summary:

Pentane, 2,2,4 -trimethyl- is calculated by the Level I fugacity-based Equilibrium Partitioning model to partition 100% into the air phase.