Oils, vegetable, sulfated, ammonium salts

Distribution modelling

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

Test material information

Constituent 1

Reference substance name:

Castor oil, sulfated, sodium salt

EC Number:

269-123-7

EC Name:

Castor oil, sulfated, sodium salt

Cas Number:

68187-76-8

Molecular formula:

not available (substance is a UVCB)

IUPAC Name:

Not applicable

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.