Vinyl 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: Reliability of 2 because data were obtained by modeling using an acceptable validated QSAR modelling package.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

publication

Title:

Unnamed

Year:

2007

Materials and methods

Model:

calculation according to Mackay, Level III

Calculation programme:

U.S. E. P. A. on-line modeling program, EPIWIN ver. 3.20.

Media:

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

Test material

Test material information

Constituent 1

Reference substance name:

Vinyl neodecanoate

EC Number:

256-905-8

EC Name:

Vinyl neodecanoate

Cas Number:

51000-52-3

Molecular formula:

C12H22O2

IUPAC Name:

vinyl neodecanoate

Details on test material:

As per Vinyl Neodeconate O.E.C.D. IUCLID 4 Data Set

Study design

Test substance input data:

Input values included: SMILES notation, water solubility of 5.9 mg/L, vapor pressure 0.29 mm Hg, Henry LC 0.0128 atm-m³/mole, Log Kow of 4.9, andboiling point 212 deg C.

Results and discussion

Percent distribution in media

Air (%):

0.5

Water (%):

7.6

Soil (%):

77

Sediment (%):

14

Any other information on results incl. tables

Estimation from the EQC fugacity level III model is provided using three separate emission scenarios: 1) equal emissions with continuous 1000 kg/hr releases to each compartment (air, water and soil), 2) 1000 kg/hr release to air compartment only and, 3) 1000 kg/hr release to water compartment only. These three scenarios would help to estimate in which environmental compartments the substance partitions when the substance is rejected to each of the compartments independently.

1) Equal emissions with continuous 1000 kg/hr releases to each compartment (air, water and soil):

               Mass Amount   Half-Life                 Emissions
                   (percent)         (hr)          (kg/hr)
Air        0.505          7.45                   1000      
Water                   7.63           900                     1000      
Soil       77.8          1.8e+003    1000      
Sediment              14             8.1e+003             0         
Persistence Time: 1.03e+003 hr
          
2) 1000 kg/hr release to air compartment only:

Air 1000 kg/hr
             Mass Amount    Half-Life                  Emissions
                 (percent)           (hr)          (kg/hr)
Air                     94.5           7.45                       1000      
Water                   0.457          900                    0         
Soil       4.2            1.8e+003             0         
Sediment              0.841         8.1e+003    0         
Persistence Time: 10.3 hr

3) 1000 kg/hr release to water compartment only:

Water 1000 kg/hr
               Mass Amount   Half-Life                 Emissions
                    (percent)         (hr)         (kg/hr)
Air        0.772          7.45                   0         
Water                   34.9           900                     1000      
Soil       0.0344       1.8e+003    0         
Sediment              64.3           8.1e+003    0         
Persistence Time: 675 hr

Applicant's summary and conclusion

Conclusions:

When released equally to air, soil and water, it is estimated that approximately 78% of the Vinyl Neodeconate will partition into soil. If released solely to air, 94.5% of the Vinyl Neodeconated is anticipated to partition into the air. The half-life for Vinyl Neodeconate in the atmosphere is approximately 7.45 hours. When released only to water, it is predicited that approximately 35% of Vinyl Neodeconate will partition to water and 64.3% will partition to the sediment compartment. Vinyl Neodeconates estimated half-life in water is 900 hours.

Executive summary:

Using MacKay Level III estimations from the U.S. E. P. A. on-line modeling program, EPIWIN ver. 3.20, if released equally to air, soil and water, it is estimated that approximately 78% of the Vinyl Neodecanoate will partition into soil. If released solely to air, 94.5% of the Vinyl Neodecanoate is anticipated to partition into the air. The half-life for Vinyl Neodecanoate in the atmosphere is approximately 7.45 hours. When released only to water, it is predicited that approximately 35% of Vinyl Neodecanoate will partition to water and 64.3% will partition to the sediment compartment. Vinyl Neodecanoates estimated half-life in water is 900 hours.