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Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
weight of evidence
Study period:
September 12, 2011
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Estimation method using accepted calculation method.

Data source

Referenceopen allclose all

Reference Type:
other: software
Title:
Unnamed
Year:
2011
Reference Type:
study report
Title:
Unnamed
Year:
2011
Report date:
2011

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
EPI Suite v4.10
Release year:
2 011
Media:
other: air - sediment(s) - soil - water

Test material

Constituent 1
Chemical structure
Reference substance name:
Diisobutyl hexahydrophthalate
EC Number:
275-069-5
EC Name:
Diisobutyl hexahydrophthalate
Cas Number:
70969-58-3
Molecular formula:
C16H28O4
IUPAC Name:
bis(2-methylpropyl) cyclohexane-1,2-dicarboxylate
Details on test material:
SMILES: O=C(OCC(C)C)C1C(C(=O)OCC(C)C)CCCC1

Experimental Boiling Point: 312.7 deg C
Experimental Water Solubility: 18.3 mg/L at 20 deg C
Experimental Log Kow: 4.83

Henry’s LC: 2.44e-006 atm (calculated as mean value)

Results and discussion

Percent distribution in media

Air (%):
1.7
Water (%):
24.3
Soil (%):
73.3
Sediment (%):
0.721

Any other information on results incl. tables

------------- Level III Fugacity Model (Full-Output) -------------

Compound Being Estimated:

 Chem Name: diisobutyl hexahydrophthalate

 Molecular Wt: 284.4

 Henry's LC: 2.44e-006 atm-m3/mole (user-entered)

 Vapor Press: 0.000992 mm Hg (Mpbpwin program)

 Log Kow: 4.83 (user-entered)

 Soil Koc: 819 L/Kg (KOCWIN MCI method)

 

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      1.7            23.2        1000      

  Water    24.3           360         1000      

  Soil     73.3           720         1000      

  Sediment 0.721          3.24e+003   0         

 

 

            Fugacity   Reaction   Advection  Reaction   Advection

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

  Air      2.09e-011   728        244        24.3       8.13     

  Water    1.48e-011   669        348        22.3       11.6     

  Soil     2.5e-011    1.01e+003  0          33.6       0        

  Sediment 1.07e-011   2.2        0.206      0.0735     0.00687  

 

 

  Persistence Time: 477 hr

  Reaction Time:   594 hr

  Advection Time:  2.42e+003 hr

  Percent Reacted: 80.3

  Percent Advected: 19.7

 

 

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

     Air:     23.21

     Water:   360

     Soil:    720

     Sediment: 3240

       Biowin estimate: 2.851 (weeks)

 

 

  Advection Times (hr):

     Air:     100

     Water:   1000

     Sediment: 5e+004

Applicant's summary and conclusion

Conclusions:
Distribution in environmental compartments has been calculated using a Fugacity model according to Mackay, Level III. Soil and water were found to be the major target compartments.
Executive summary:

Distribution in environmental compartments has been calculated using a Fugacity model according to Mackay, Level III. Soil and water were found to be the major target compartments.

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