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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:
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
CCCCCCCCC(S(=O)(=O)O([Na]))CCCCCCCCCCCCC(=O)O

4. SCIENTIFIC VALIDITY AND APPLICABILITY DOMAIN OF THE (Q)SAR MODEL
The fugacity model in EPI Suite is a level III multimedia fate model using environmental parameters identical to those used in Mackay et al. (1992). The model environment consists of four main compartments: air, water sediment and soil. There are also subcompartments such as an aerosol phase, suspended solids, and biota phase, within specific main compartments. A fixed temperature of 25 ºC is assumed. Mass transport between the compartments via volatilization, diffusion, deposition and runoff are modelled.
Like all level III models this is a steady state, non equilibrium model. Steady state conditions mean that the change in concentration of a chemical in each compartment with respect to time eventually approaches zero. The model does not assume that a common equilibrium (fugacity) exists between the phases, so if a chemical is emitted into one compartment it can partition to the other compartments. Loss of chemical occurs through two processes: reaction and advection. Reaction is the biotic or abiotic degradation of the chemical that is calculated using the user specified or model calculated half-lives of the chemical in each of the four main compartments.
Advection processes are considered for the air, water and sediment compartments. Advection is the removal of chemical from a compartment through losses other than degradation (reaction). The rate of advection in a given compartment is determined by a flow rate (m3/hour), calculated by dividing the volume of the compartment by an advection time. The user can effectively eliminate advection processes from the calculation by setting the advection time to a large number (e.g. 1x1020 hours), which results in a flow rate of approximately zero.
The user can also specify emission rates to one or more compartments using this option in the menu. The default emission rate is equal amounts emitted to air, water, and soil. No direct emissions are considered to the sediment compartment.
Both the EQC model and the level III model in EPI Suite use fixed default values for organic carbon and lipid concentrations.

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
Reference substance name:
Rape oil, sulfated, sodium salt
EC Number:
281-978-8
EC Name:
Rape oil, sulfated, sodium salt
Cas Number:
84082-30-4
Molecular formula:
not available (substance is a UVCB)
IUPAC Name:
Rape oil, sulfated, sodium salt
Details on test material:
SMILES: CCCCCCCCC(S(=O)(=O)O([Na]))CCCCCCCCCCCCC(=O)O

Results and discussion

Percent distribution in media

Air (%):
0.486
Water (%):
20.1
Soil (%):
74.1
Sediment (%):
5.32

Any other information on results incl. tables

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

Compound Being Estimated:

Chem Name  : Rape oil, sulfated, sodium salt

Molecular Wt: 442.64

Henry's LC : 2.72e-011 atm-m3/mole (Henrywin program)

Vapor Press : 1.66e-018 mm Hg (Mpbpwin program)

Liquid VP  : 1.82e-015 mm Hg (super-cooled)

Melting Pt : 332 deg C (Mpbpwin program)

Log Kow    : 4.47 (Kowwin program)

Soil Koc   : 8.86e+003 (KOCWIN MCI method)

 

Mass Amount   Half-Life   Emissions

(percent)       (hr)      (kg/hr)

Air      0.486          8.66        1000

Water    20.1           360         1000

Soil     74.1           720         1000

Sediment 5.32           3.24e+003   0

 

Fugacity   Reaction   Advection  Reaction   Advection

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

Air      9.29e-021   667        83.3       22.2       2.78

Water    1.04e-016   662        344        22.1       11.5

Soil     2.04e-017   1.22e+003  0          40.8       0

Sediment 6.55e-017   19.5       1.82       0.65       0.0608

 

Persistence Time: 571 hr

Reaction Time:   667 hr

Advection Time:  4e+003 hr

Percent Reacted: 85.7

Percent Advected: 14.3

 

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

Air:     8.657

Water:   360

Soil:    720

Sediment: 3240

Biowin estimate: 3.125 (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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