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Diss Factsheets

Administrative data

Endpoint:
distribution modelling
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification

Data source

Reference
Reference Type:
other: IUCLID 4 data set entry
Title:
No information
Author:
USEPA
Year:
2007
Bibliographic source:
Estimations Programs Interface (EPI) Suite®, version 3.20.

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
MIGRATED DATA SET.

Test material

Constituent 1
Chemical structure
Reference substance name:
3-mercaptopropionic acid
EC Number:
203-537-0
EC Name:
3-mercaptopropionic acid
Cas Number:
107-96-0
Molecular formula:
C3H6O2S
IUPAC Name:
3-sulfanylpropanoic acid

Results and discussion

Any other information on results incl. tables

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

           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0918          5.99         1000       
   Water     34.1            208          1000       
   Soil      65.7            416          1000       
   Sediment  0.0605          1.87e+003    0          

             Fugacity    Reaction    Advection   Reaction   
Advection
              (atm)      (kg/hr)      (kg/hr)    (percent)  
(percent)
   Air       2.36e-012    119         10.3        3.95      
 0.342     
   Water     5.15e-014    1.27e+003   381         42.3      
 12.7      
   Soil      3.38e-012    1.22e+003   0           40.7      
 0         
   Sediment  4.44e-014    0.25        0.0135      0.00833   
 0.00045   

   Persistence Time: 372 hr
   Reaction Time:    428 hr
   Advection Time:   2.85e+003 hr
   Percent Reacted:  87
   Percent Advected: 13

   Half-Lives (hr), (based upon Biowin (Ultimate) and
Aopwin):
      Air:      5.993
      Water:    208.1
      Soil:     416.2
      Sediment: 1873
        Biowin estimate: 3.329  (days-weeks  )

   Advection Times (hr):
      Air:      100
      Water:    1000
      Sediment: 5e+004

Applicant's summary and conclusion