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Environmental fate & pathways

Distribution modelling

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Administrative data

Endpoint:
distribution modelling
Type of information:
migrated information: read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Acceptable calculation method

Data source

Reference
Reference Type:
other: Mackay calculation
Title:
Unnamed
Year:
2011
Report date:
2011

Materials and methods

Model:
calculation according to Mackay, Level I
Calculation programme:
Level I Version 3.00
Media:
air - biota - sediment(s) - soil - water

Test material

Constituent 1
Reference substance name:
Butyric acid
EC Number:
203-532-3
EC Name:
Butyric acid
Cas Number:
107-92-6
IUPAC Name:
butyric acid

Study design

Test substance input data:
The following physicochemical properties of the substance were used to calculate the distribution:

- Molar mass: 88.11 g/mol (1)
- Data temperature: 25 °C (1)
- Water solubility: 60000 g/m³ (1)
- Vapour pressure: 220 Pa (1)
- log Pow: 0.79 (1)
- Melting point: -7.9°C (1)
- Henry´s law constant: 0.323 Pa*m³/mol

source:
(1) measured data: SRC PhysProp EPISuite v4.10
Environmental properties:
Volume Density Org. C Fish lipid
(m³) (kg/m³) (g/g) (g/g)
air 6.0E+09 1.19
water 7.0E+06 1000
soil 45000 1500 0.02
sediment 21000 1300 0.05
susp. part. 35.0 1500 0.167
fish 7.0 1000 0.05
aerosole 0.120 1500

Results and discussion

Percent distribution in media

Air (%):
10
Water (%):
89.9
Soil (%):
0.044
Sediment (%):
0.044
Susp. sediment (%):
0
Biota (%):
0
Aerosol (%):
0

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartments water (89.9%) and air (10.0%).

However, the model does not consider the ionic structure of the molecule at environmentally relevant pH conditions (pH 5 to pH 9; pKa value 4.82 @ 25°C). Therefore, the model may underestimate the distribution in water.

Applicant's summary and conclusion

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