Butanal, reaction products with aniline

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2013

Report date:

2013

Materials and methods

Model:

calculation according to Mackay, Level I

Calculation programme:

Fugacity-Based Environmental Equilibrium Partitioning Model; Environmetal Modelling Centre; Trent University Peterborough, Ontario, Canada. Version 2.11 (1999).

Release year:

1 999

Media:

other: air-biota-sediment(s)-soil-water-aerosol

Test material

Test material information

Constituent 1

Reference substance name:

Butanal, reaction products with aniline

EC Number:

270-109-8

EC Name:

Butanal, reaction products with aniline

Cas Number:

68411-20-1

IUPAC Name:

aniline; butanal

Test material form:

other: not applicable

Details on test material:

related to the pure substance

Study design

Environmental properties:

Compartment Volumina (m³) Density (kg/m³) Organic Carbon (%)
Air 6.0 E+09 1.185
Water 7.0 E+06 1000
Soil 4.5 E+04 1500 2
Sediment 2.1 E+04 1300 5
Susp. sediment 3.5 E+01 1500 16.7
Aerosol 1.2 E-01 1500
Aquat. biota 7.0 E+00 1000 5 (lipid content)

Results and discussion

Percent distribution in media

Air (%):

1

Water (%):

0

Soil (%):

49

Sediment (%):

49.6

Susp. sediment (%):

0.32

Biota (%):

0.03

Aerosol (%):

0.001

Other distribution results:

Distribution Modelling leads to the following results for main component with 34.5%:
Air 0.88 %
Water 7.8E-07 %
Soil 49.1 %
Sediment 49.6 %
Susp. Sediment 0.32 %
Aquatic biota 0.03 %
Aerosols 6.3E-04 %

Distribution Modelling leads to the following results for main component with 18.0%:
Air 1.0 %
Water 7.8E-07 %
Soil 49.0 %
Sediment 49.6 %
Susp. Sediment 0.3 %
Aquatic biota 0.03 %
Aerosols 7.2E-04 %

Any other information on results incl. tables

Both constituents show a similar distribution pattern in the environment. The overall distribution of the substance (containing several constitutens) is therefore considered as the mean values and presented as results under the point 'Percent distribution in media'.

The results are displayed as a percentage of the substance expected at steady-state in the different environmental media.

In the model Butanal, reaction products with aniline is treated as a type 1 chemical, i.e. the chemical partitions into all environmental media. Estimation is carried at an environmental temperature of 25 °C.

Applicant's summary and conclusion

Conclusions:

The distribution of the test substance in a "unit world" was calculated according to the Mackay fugacity model level I based on the physico-chemical properties. The main target compartment for the substance is sediment with 49.6 %, followed by Soil with 49.0 %.

Executive summary:

Evaluating the fate of the test substance in the environment the Fugacity Model Mackay Level I v. 2.11 is used to give a trend tendency of the likely media into which the substance will be distributed.

The simulation of the multimedia model is based on the equilibrium distribution of a fixed quantity of a conserved (i.e. non-reacting) chemical, in a closed environment at equilibrium, with no degrading reactions, no advective processes, and no intermedia transport processes (e.g. no wet deposition, or sedimentation). The chemical is assumed to become instantaneously distributed to an equilibrium condition (Mackay, D.: Multimedia Environmental Models, The Fugacity Approach, Lewis Publishers, Inc. Chelsea, Michigan, 1999).

In the model Butanal, reaction products with aniline is treated as a type 1 chemical, i.e. the chemical partitions into all environmental media. Estimation is carried at an environmental temperature of 25 °C.

Since the substance is a multi-constituent substance, calculations with the molecular weight of the two main components (34.5% and 18.0%) are performed. The other needed physic-chemical properties are the substance itself. Both components show a similar distribution pattern in the environment. The overall distribution of the substance (containing several constitutens) is therefore considered as the mean values. The main target compartment for the substance is sediment with 49.6 %, followed by Soil with 49.0 %.