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Environmental fate & pathways

Distribution modelling

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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:
key study
Study period:
November 28, 2014
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:
2012
Reference Type:
study report
Title:
Unnamed
Year:
2014
Report Date:
2014

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

Reference
Name:
Unnamed
Type:
Constituent

Study design

Test substance input data:
SMILES: O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
Vapour Pressure (calc.): 4.47E-07 mmHg at 25 deg C
Log Kow (exp.): 9.3
Henry LC (calc.): 4.05E-07 atm-m3/mole

Results and discussion

Percent distribution in media

Air (%):
0.467
Water (%):
7.85
Soil (%):
38
Sediment (%):
53.7

Any other information on results incl. tables

Compound Being Estimated:

 Chem Name  : trioctyl benzene-1,2,4-tricarboxylate

 Molecular Wt: 546.79

 Henry's LC : 4.05e-007 atm-m3/mole (user-entered)

 Vapor Press : 4.47e-007 mm Hg (user-entered)

 Log Kow    : 9.3 (user-entered)

 Soil Koc   : 8.59e+007 (KOCWIN MCI method)

 

----------------------- Level III Fugacity Model -----------------------

 

 

Mass Amount (%)

Half-Life (hr)

Emissions (kg/hr)

Air

   0.467

   8.36

   1000

Water

   7.85

  208

   1000

Soil

  38

  416

   1000

Sediment

  53.7

 1870

     0

 

            

 Fugacity (atm)         

 Reaction (kg/hr)   

 Advection (kg/hr)  

 Reaction (%)   

Advection (%)

Air

1.29e-012

  719

    86.8

 24

  2.89

Water

2.35e-015

  486

   146

 16.2

  4.86

Soil

1.41e-017

 1170

     0

 39.1

  0

Sediment

8.95e-016

  369

    20

 12.3

  0.665

  

Persistence Time

 619 hr

Reaction Time

 676 hr

Advection Time

7350 hr

Percent Reacted

 91.6

Percent Advected

  8.42

 

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

 Air

 8.362

 Water

 208.1

 Soil

 416.2

 Sediment

 1873

 

 

 Biowin estimate

 3.306 (weeks)

 

Advection Times (hr)

 Air

 100

 Water

 1000

 Sediment

50000

Applicant's summary and conclusion

Conclusions:
Distribution in environmental compartments was calculated using a Fugacity model according to Mackay, Level III. Distribution in various environmental compartments is estimated as: Air - 0.467%; Water - 7.85%; Soil - 38% and Sediment - 53.7%.
Sediment and soil were then found to be the major target compartments.
Executive summary:

Distribution in environmental compartments was calculated using a Fugacity model according to Mackay, Level III. Distribution in various environmental compartments is estimated as: Air - 0.467%; Water - 7.85%; Soil - 38% and Sediment - 53.7%.

Sediment and soil were then found to be the major target compartments.