Registration Dossier

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:
other: QSAR
Title:
Unnamed
Year:
2000

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

Constituent 1
Chemical structure
Reference substance name:
Vinyl 2-ethylhexanoate
EC Number:
202-297-4
EC Name:
Vinyl 2-ethylhexanoate
Cas Number:
94-04-2
Molecular formula:
C10H18O2
IUPAC Name:
ethenyl 2-ethylhexanoate
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,

Results and discussion

Percent distribution in media

Air (%):
5
Water (%):
39.1
Soil (%):
55.6
Sediment (%):
0.3

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
         5           7.4              1000      
Water
      39.1                   208             1000      
Soil
          55.6           416     1000      
Sedimen
     0.305             1.87e+003             0         
Persistence Time: 129 hr
          
2) 1000 kg/hr release to air compartment only:

Air 1000 kg/hr
             Mass Amount    Half-Life                  Emissions
                 (percent)           (hr)          (kg/hr)
Air
                     99.1           7.48                       1000      
Water
                   0.464          208                    0         
Soil
       0.398            416             0         
Sediment
              0.00361         1.87e+003    0         
Persistence Time: 9.83 hr

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

Water 1000 kg/hr
               Mass Amount   Half-Life                 Emissions
                    (percent)         (hr)         (kg/hr)
Air
        2.22          7.48                   0         
Water
                   97           208                     1000      
Soil
       0.756       1.87e+003    0         
Sediment
              64.3           8.1e+003    0         
Persistence Time: 675 hr

Applicant's summary and conclusion

Conclusions:
MacKay Level III modeling suggested that the half-life of Vinyl 2-ethylhexanoate in water was approximately 208 hours. Further MacKay modeling found that if released equally to the environmental compartments, approximately 55.6% of Vinyl 2-ethylhexanoate will transition to soil, 39% to water and 5% to air. If released solely to air, 99.1% of Vinyl 2-ethylhexanoate will remain in the atmosphere. When released to the water compartment, 97% of the Vinyl 2-ethylhexanoate will remain in the water.
Executive summary:

MacKay Level III modeling suggested that the half-life of Vinyl2-ethylhexanoatein water was approximately 208 hours. Further MacKay modeling found that if released equally to the environmental compartments, approximately 55.6% of Vinyl2-ethylhexanoatewill transition to soil, 39% to water and 5% to air. If released solely to air, 99.1% of Vinyl2-ethylhexanoatewill remain in the atmosphere. When released to the water compartment, 97% of the Vinyl2-ethylhexanoatewill remain in the water.