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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:
2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Estimation method using accepted calculation method.
Justification for type of information:
1. SOFTWARE
US EPA's EPI Suite

2. MODEL (incl. version number)
Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(CCCCCCC=CCC(CCCCCC)O)OC(COC(CCCCCCCC=CCC(O)CCCCCC)=O)C(OCCCCCCCC=CCC(OS([O-])(=O)=O)CCCCCC)=O.[Na+]

4. SCIENTIFIC VALIDITY AND APPLICABILITY DOMAIN OF THE (Q)SAR MODEL
Vapor Pressure is estimated by three methods. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990).  The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).  The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).  The preferred VP method for solids is the Modified Grain method, although the Antoine method in this program is nearly as good because it uses the exact same methodology to convert super-cooled VP to solid VP.  For liquids, the mean of the Grain and Antoine methods is preferred.  The Mackay method is not as applicable to as many chemical classes as the other methods, so it is generally not preferred.

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

Constituent 1
Chemical structure
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 applicable
IUPAC Name:
Castor oil, sulphated, sodium salt
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 has been calculated using a Fugacity model according to Mackay, Level III. Soil and water were found to be the major target compartments.