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Diss Factsheets

Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
supporting study
Study period:
November 20, 2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
See the attached justification.

Data source

Referenceopen allclose all

Reference Type:
other: software
Title:
Unnamed
Year:
2012
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
EPI Suite v4.11
Release year:
2 012
Media:
other: air - water - soil - sediment

Test material

Constituent 1
Chemical structure
Reference substance name:
Dimethyl succinate
EC Number:
203-419-9
EC Name:
Dimethyl succinate
Cas Number:
106-65-0
Molecular formula:
C6H10O4
IUPAC Name:
dimethyl succinate

Study design

Test substance input data:
SMILES: O=C(OC)CCC(=O)OC

Vapour Pressure (exp.): 23.5 Pa (0.176 mmHg)
Log Kow (exp.): 0.33
Water solubility (exp): 122.9 g/L (122900 mg/L)
Koc (est.): 25.7 L/Kg

Results and discussion

Percent distribution in media

Air (%):
2.9
Water (%):
28.9
Soil (%):
68.1
Sediment (%):
0.084

Any other information on results incl. tables

Level III Fugacity Model (Full-Output):

=======================================

 Chem Name : dimethyl succinate

 Molecular Wt: 146.14

 Henry's LC  : 2.75e-007 atm-m3/mole (calc VP/Wsol)

 Vapor Press : 0.176 mm Hg (user-entered)

 Log Kow     : 0.33 (user-entered)

 Soil Koc    : 25.7 (user-entered)

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      2.9            275         1000      

  Water    28.9           360         1000      

  Soil     68.1           720         1000      

  Sediment 0.0841         3240           0         

 

            Fugacity   Reaction   Advection  Reaction   Advection

             (atm)     (kg/hr)     (kg/hr)   (percent)  (percent)

  Air      7.8e-011    117        466        3.92       15.5     

  Water    4.39e-012   896        466        29.9       15.5     

  Soil     1.25e-010   1050       0          35.1       0        

  Sediment 3.94e-012   0.289      0.027      0.00964    0.000901 

 

  Persistence Time: 536 hr

  Reaction Time:    778 hr

  Advection Time:   1730 hr

  Percent Reacted:  68.9

  Percent Advected: 31.1

 

  Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

     Air:     275

     Water:   360

     Soil:    720

     Sediment: 3240

       Biowin estimate: 3.157 (weeks)

 

  Advection Times (hr):

     Air:      100

     Water:    1000

     Sediment: 50000

Applicant's summary and conclusion

Conclusions:
Distribution in environmental compartments has been calculated using a Fugacity model, under the emission scenario of 1000 kg/h into each of air, water and soil compartments, according to Mackay, Level III. Distribution in various environmental compartments was estimated as: Air= 2.9%; Water= 28.9%; Soil= 68.1% and Sediment= 0.0841%.
Soil and water were then found to be the major target compartments.
Executive summary:

Distribution in environmental compartments has been calculated using a Fugacity model, under the emission scenario of 1000 kg/h into each of air, water and soil compartments, according to Mackay, Level III. Distribution in various environmental compartments was estimated as: Air= 2.9%; Water= 28.9%; Soil= 68.1% and Sediment= 0.0841%.

Soil and water were then found to be the major target compartments.