Registration Dossier

Administrative data

Endpoint:
distribution modelling
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2010
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: episuite QSAR fugacity III
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: QSAR
Title:
Unnamed
Report Date:
2010

Materials and methods

Model:
other: Level III fugacity model
Calculation programme:
Calculation programme: The fugacity was determined using EQC Level III model as found in EPIWIN v3.20. An experimentally determined value for the partition coefficient, melting point and VP was used. Degradation in air, water, soil and sediment was determined from the BIOWIN (ultimate) and the AOPWIN program. Direct photolysis was not considered in this model.
Other parameters used were the default values found in EPIWIN.
Input data: Chem Name :
Molecular Wt: 109.13
Henry's LC : 8.836E-010 atm-m3/mole (Henrywin program)
Vapor Press : 0.00004 mm Hg (user-entered)
Liquid VP : 0.0146 mm Hg (25 deg C, (user-entered VP))
Melting Pt : 189 deg C (user-entered)
Log Kow : -.0.09 (user-entered)
Emmission values entered: 100 kg/hr water and 1 kg/hr to soil. 0 kg/hr to air.

EPI Suite contains a Level III fugacity model.  The methodology and programming approach were developed by Dr. Donald Mackay and co-workers (Mackay et al., 1996a, 1996b; Mackay 1991; see Reference section).  The model in EPI Suite is a direct adaptation of this methodology.  While it uses the same equations as Mackay’s EQC model, it was adapted specifically for use in EPI Suite.  It uses exactly the same default values as the EQC mode

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Percent distribution in media

Air (%):
0
Water (%):
98.2
Soil (%):
1.63
Sediment (%):
0.182

Any other information on results incl. tables

Level III Fugacity Model: 
  half-life (hr)  emissions (kg/hr) Mass (percent  )
Air 3.46 0 3.20E+00
 Water  360  100  98.2
 Soil  720  1  1.63
 Sediment  3.24e+003  0  0.182
Persistence Time: 346 hr

Applicant's summary and conclusion

Conclusions:
Based on the Log Kow (-0.09), water solubility (6500 mg/L) and Log Koc 0.59 it is unlikely that this substance will significantly partition to the sediments and soils compartments. Further, given the vapour pressure of this substance (0.0053 Pa) and the low Henry's law constant for the substance, it is unlikely that this substance will volatilize and be present in the atmosphere or would not be expected to volatilize readily from water into air. This substance will most likely distribute and reside in the water compartment. This is supported by QSAR fugacity modeling (Level III Mackay modeling) indicating 98.2% in water compartment.