2,3-epoxypropyl neodecanoate

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:

other: Mackay Fugasitiy modeling is a weel validate environmental distribution model.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

publication

Title:

Unnamed

Year:

2003

Report date:

2003

Materials and methods

Model:

calculation according to Mackay, Level I

Calculation programme:

EPIWIN (1999). Estimation Program Interface for Windows, version 3.04. Syracuse Research Corporation, Syracuse, NY, USA.

Release year:

1 999

Media:

air - biota - sediment(s) - soil - water

Test material

Test material information

Constituent 1

Reference substance name:

2,3-epoxypropyl neodecanoate

EC Number:

247-979-2

EC Name:

2,3-epoxypropyl neodecanoate

Cas Number:

26761-45-5

Molecular formula:

C13H24O3

IUPAC Name:

(oxiran-2-yl)methyl 2,2-dimethyloctanoate

Constituent 2

Reference substance name:

,3-epoxypropyl neodecanoate

IUPAC Name:

,3-epoxypropyl neodecanoate

Test material form:

other: Liquid at room temperature.

Details on test material:

As per IUCLID5 Sections 1.1, 1.2. and 1.4.

Study design

Test substance input data:

Distribution of the parent substance 2,3-epoxypropyl neodecanoate was calculated using the following model input parameters: Molecular Weight 228.33, Temperature 20°C, Log Kow 2.58 (EPIWIN), Water Solubility 156.3g/m3 (EPIWIN), Vapor Pressure 1467 Pa (MSDS), Melting Point -68°C (MSDS)

Environmental properties:

Distribution data from the Mackay level I equilibrium model provide basic information on the potential partitioning behavior of a substance between selected environmental compartments (i.e., air, water, soil, sediment, suspended sediment, biota).

Results and discussion

Percent distribution in media

Air (%):

99.7

Water (%):

0.23

Soil (%):

0.08

Other distribution results:

Distribution of 1,2-epoxyproyl neodecanoate and its diol form to compartments not listed above (sediment, suspended sediment, biota) was calculated as less than 1%.

Any other information on results incl. tables

Substance Calculated Percent Distribution

--------------------------------------------------------

Air              Water              Soil

Parent

99.7              0.23              0.08

Diol Form

0.00              74.48              25.0

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Applicant's summary and conclusion

Conclusions:

The partitioning data represent a potential distribution for 2,3-epoxypropyl neodecanoate and its diol form. Data for the parent and hydrolyzed form are presented because of the potential for the parent to hydrolyze in the presence of water to the diol form. 2,3-Epoxypropyl neodecanoate the parent, is calculated to partition approximately 99.7% in to the air, which is explained by its relatively high vapor pressure. In comparison, the diol form is calculated to partition largely between water and soil with approximately 74.4% predicited to be in the water compartment. This shift in partitioning behavior is explained by the much lower vapor pressure of the diol form.

Executive summary:

Mackay, Level I Fugasitiy modeling was applied to predict the environmental distribution of the parent substance, 2,3 -epoxypropyl neodecanoate and the hydrolized diol form. The Mackay Level I model predicted that approximately 99.7% of 2,3 -epoxypropyl neodecanoate would partition into the air compartment. Due to its lower volatility, the hydrolyzed diol form was predicited to partition approximately 74.4% to the water compartment and 25% to the soil compartment.