N,N'-ethylenebis(3,4,5,6-tetrabromophthalimide)

Distribution modelling

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:

2012

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2012

Materials and methods

Model:

calculation according to Mackay, Level III

Calculation programme:

Level III Fugacity Model (Full-Output)

Media:

other: air, water, soil, sediment

Test material

Test material information

Constituent 1

Reference substance name:

N,N'-ethylenebis(3,4,5,6-tetrabromophthalimide)

EC Number:

251-118-6

EC Name:

N,N'-ethylenebis(3,4,5,6-tetrabromophthalimide)

Cas Number:

32588-76-4

Molecular formula:

C18H4Br8N2O4

IUPAC Name:

N,N'-ethylenebis(3,4,5,6-tetrabromophthalimide)

Test material form:

other: modeled based on chemical structure (SMILES notation)

Study design

Test substance input data:

chemical structure used in model. entered via SMILES notation
Brc1c(Br)c(Br)c2C(=O)N(CCN(C(=O)c3c4c(Br)c(Br)c(Br)c3(Br))C4(=O))C(=O)c2c1(Br)

Results and discussion

Percent distribution in media

Air (%):

0.018

Water (%):

4.61

Soil (%):

95.3

Sediment (%):

0.1

Other distribution results:

The AEROWIN module of EPI 4.0 predicts a Log Koa of 28.627, and a particle/gas partition coefficient (m3/microg) of 1.73E+10 (Mackay model) or 1.04E+16 (octanol/air model). Further, the fracttion sorbed to airborne particulates (phi) is 1 using the Junge-Pankow, Mackay, and octanol/air models.

Any other information on results incl. tables

Level III Fugacity Model (Full-Output):

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

 Chem Name  : EBTBP

 Molecular Wt: 951.47

 Henry's LC : 3.64e-021 atm-m3/mole (Henrywin program)

 Vapor Press : 1.37e-023 mm Hg (Mpbpwin program)

 Liquid VP  : 2.24e-020 mm Hg (super-cooled)

 Melting Pt : 350 deg C (Mpbpwin program)

 Log Kow    : 9.8 (Kowwin program)

 Soil Koc   : 5.47e+004 (KOCWIN MCI method)

          Mass Amount          Half-Life          Emissions

           (percent)                     (hr)                   (kg/hr)

  Air      0.0371                       6.5                1000      

  Water    5.38                  4.32e+003          1000      

  Soil      94.5                  8.64e+003           1000      

  Sediment 0.118              3.89e+004                 0         

            Fugacity   Reaction   Advection  Reaction   Advection

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

  Air      3.91e-026   653        61.3       21.8       2.04     

  Water    5.38e-029   143        890        4.76       29.7     

  Soil     2.53e-027   1.25e+003  0          41.8       0        

  Sediment 1.42e-028   0.349      0.391      0.0116     0.013    

  Persistence Time: 5.51e+003 hr

  Reaction Time:   8.07e+003 hr

  Advection Time:  1.74e+004 hr

  Percent Reacted: 68.3

  Percent Advected: 31.7

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

     Air:     6.504

     Water:   4320

     Soil:    8640

     Sediment: 3.888e+004

       Biowin estimate: 0.009 (recalcitrant)

  Advection Times (hr):

     Air:     100

     Water:   1000

     Sediment: 5e+004

Applicant's summary and conclusion

Conclusions:

Based on EBPTP's structure, EPI 4.0 Level III Fugacity Model predicts emissions of 1000 kg/hr to each of soil water and air will be distributed mainly, e.g. 95.6%, to soil. Entering EBTBP's measured VP and melting point, either alone or in cominbation had little effect on the prediction. When the melting point was entered, EBTBP was predicted to partition 95.3% to soil. When vapor pressure was entered, EBTBP was predicted to partition 96% to soil When both vapor pressure and melting point were entered, EBTBP was predicted to partition 96% to soil.

Executive summary:

Based on EBPTP's structure, EPI 4.0 Level III Fugacity Model predicts emissions of 1000 kg/hr to each of soil water and air will be distributed mainly, e.g. 95.6%, to soil. Entering EBTBP's measured vapor pressure and melting point, either alone or in cominbation had little effect on the prediction. When the melting point was entered, EBTBP was predicted to partition 95.3% to soil. When vapor pressure was entered, EBTBP was predicted to partition 96% to soil. When both vapor pressure and melting point were entered, EBTBP was predicted to partition 96% to soil.