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Diss Factsheets

Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
supporting study
Study period:
March 21, 2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method

Data source

Referenceopen allclose all

Reference Type:
other: software
Title:
Unnamed
Year:
2012
Reference Type:
other company data
Title:
Unnamed
Year:
2017
Report date:
2017

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
EPI Suite v4.11
Release year:
2 012
Media:
other: air - water - soil - sediment

Test material

Constituent 1
Chemical structure
Reference substance name:
Malic acid
EC Number:
230-022-8
EC Name:
Malic acid
Cas Number:
6915-15-7
Molecular formula:
C4H6O5
IUPAC Name:
2-hydroxybutanedioic acid

Study design

Test substance input data:
SMILES: O=C(O)CC(O)C(=O)O

HLC (estimated, limit value): 1E-12 atm-m3/mole
Log Kow (estimated at pH= 8.0 and 20°C): -6.14

Results and discussion

Percent distribution in media

Air (%):
0
Water (%):
26.4
Soil (%):
73.6
Sediment (%):
0.03

Any other information on results incl. tables

Level III Fugacity Model (Full-Output):

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

 Chem Name: malic acid

 Molecular Wt: 134.09

 Henry's LC: 1e-012 atm-m3/mole (user-entered)

 Vapor Press: 2.93e-006 mm Hg (Mpbpwin program)

 Liquid VP: 3.28e-005 mm Hg (super-cooled)

 Melting Pt: 131 deg C (user-entered)

 Log Kow: -6.14 (user-entered)

 Soil Koc: 1 (KOCWIN MCI method)

 

          Mass Amount   Half-Life   Emissions

           (percent)       (hr)      (kg/hr)

  Air      0.000113       46.4        1000      

  Water    26.4           55.9        1000      

  Soil     73.6           112         1000      

  Sediment 0.0344         503         0         

 

            Fugacity   Reaction   Advection  Reaction   Advection

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

  Air      7.46e-016   0.00629    0.00421    0.00021    0.00014  

  Water    3.65e-018   1210       97.8       40.4       3.26     

  Soil     3.49e-016   1690       0          56.3       0        

  Sediment 2.32e-018   0.176      0.00255    0.00586    8.51e-005

 

  Persistence Time: 124 hr

  Reaction Time:   128 hr

  Advection Time:  3790 hr

  Percent Reacted: 96.7

  Percent Advected: 3.26

 

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

     Air:     46.37

     Water:   55.92

     Soil:    111.8

     Sediment: 503.3

       Biowin estimate: 3.792 (days)

 

  Advection Times (hr):

     Air:     100

     Water:   1000

     Sediment: 50000

Applicant's summary and conclusion

Conclusions:
Distribution in environmental compartments has been calculated using a Fugacity model, under the emission scenario of 1000 kg/h into each of air, water and soil compartments, according to Mackay, Level III. Distribution in various environmental compartments is estimated as: Air= 0.0%; Water= 26.4%; Soil= 73.6% and Sediment= 0.03%.
Soil and water were then found to be the major target compartments.
Executive summary:

Distribution in environmental compartments has been calculated using a Fugacity model, under the emission scenario of 1000 kg/h into each of air, water and soil compartments, according to Mackay, Level III. Distribution in various environmental compartments is estimated as: Air= 0.0%; Water= 26.4%; Soil= 73.6% and Sediment= 0.03%.

Soil and water were then found to be the major target compartments.