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Environmental fate & pathways

Distribution modelling

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Administrative data

Endpoint:
distribution modelling
Type of information:
migrated information: read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
weight of evidence
Study period:
2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Estimation method using accepted calculation method.

Data source

Reference
Reference Type:
other: software
Title:
Unnamed
Year:
2013

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
EPI Suite v4.11
Release year:
2 011
Media:
other: air - sediment(s) - soil - water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES: O=C(CCCCCCC=CCC(CCCCCC)O)OC(COC(=O)(CCCCCCCC=CCC(O)CCCCCC))C(=O)(OCCCCCCCC=CCC(OS(O([Na]))(=O)=O)CCCCCC)

Results and discussion

Percent distribution in media

Air (%):
0.02
Water (%):
17.6
Soil (%):
82.2
Sediment (%):
0.2

Any other information on results incl. tables

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

Compound Being Estimated:

Castor oil, sulfated, sodium salt

Molecular Wt: 1007.5

Henry's LC : 5.72e-016 atm-m3/mole (Henrywin program)

Vapor Press : 3.22e-039 mm Hg (Mpbpwin program)

Liquid VP  : 5.26e-036 mm Hg (super-cooled)

Melting Pt : 350 deg C (Mpbpwin program)

Log Kow    : 15 (Kowwin program)

Soil Koc   : 1e+010 (KOCWIN MCI method)

 

Mass Amount    Half-Life    Emissions

(percent)       (hr)       (kg/hr)

Air        0.0185         0.421        1000

Water     17.6            900          1000

Soil      82.2            1.8e+003     1000

Sediment  0.201          8.1e+003     0

 

Fugacity   Reaction   Advection  Reaction   Advection

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

Air      8.4e-043    976        5.94       32.5       0.198

Water    3.07e-029   436        566        14.5       18.9

Soil     3.47e-028   1.02e+003  0          33.9       0

Sediment 3.82e-029   0.552      0.129      0.0184     0.0043

 

Persistence Time: 1.07e+003 hr

Reaction Time:   1.32e+003 hr

Advection Time:  5.62e+003 hr

Percent Reacted: 80.9

Percent Advected: 19.1

 

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

Air:     0.4213

Water:   900

Soil:    1800

Sediment: 8100

Biowin estimate: 2.657 (weeks-months)

 

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 of an analogue of the substance (castor oil, sulfated, sodium salt) has been calculated using a Fugacity model according to Mackay, Level III, the substance itself not being recognised by the software used. Soil and water were found to be the major target compartments.