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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
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Generally accepted calculation methods

Data source

Reference
Reference Type:
other: Calculation
Title:
THPA - Calculation of environmental distribution according to EPI Suite, Version 4.0; PC-Computer software developed by EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC).
Author:
Haynes G
Year:
2010

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
EPIWIN (v.4.0)
Release year:
2 008
Media:
air - biota - sediment(s) - soil - water

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Percent distribution in media

Air (%):
0.036
Water (%):
32.8
Soil (%):
67.1
Sediment (%):
0.074

Any other information on results incl. tables

Level III Fugacity Model (Full-Output):

=======================================

Chem Name  : 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-

Molecular Wt: 152.15

Henry's LC : 2.3e-009 atm-m3/mole (calc VP/Wsol)

Vapor Press : 0.000338 mm Hg (user-entered)

Liquid VP  : 0.00193 mm Hg (super-cooled)

Melting Pt : 101 deg C (user-entered)

Log Kow    : 1.29 (user-entered)

Soil Koc   : 10 (KOCWIN MCI method)

 

 

 

Mass Amount

Half-Life

Emissions

 

 

 

(percent)

(hr)

(kg/hr)

 

 

Air

0.0363

1.13

1000

 

 

Water

32.8

360

1000

 

 

Soil

67.1

720

1000

 

 

Sediment

0.0739

3.24e+003

0

 

 

 

 

Fugacity

Reaction

Advection

Reaction

Advection

 

(atm)

(kg/hr)

(kg/hr)

(percent)

(percent)

Air

9.55e-013

364

5.95

12.1

0.198

Water

4.06e-014

1.03e+003

537

34.5

17.9

Soil

1.71e-012

1.06e+003

0

35.3

0

Sediment

3.69e-014

0.259

0.0242

0.00863

0.000807

 

 

Persistence Time: 546 hr

Reaction Time:   667 hr

Advection Time:  3.01e+003 hr

Percent Reacted: 81.9

Percent Advected: 18.1

 

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

Air:     1.133

Water:   360

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.