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Environmental fate & pathways

Distribution modelling

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distribution modelling
Type of information:
experimental study
Adequacy of study:
key study
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Scientifically acceptable method of calculation

Data source

Reference Type:
other company data

Materials and methods

calculation according to Mackay, Level III
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 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.
Release year:
2 000
other: air - sediment(s) - soil - water

Test material

Details on test material:
no data

Results and discussion

Percent distribution in media

Air (%):
Water (%):
Soil (%):
Sediment (%):
Other distribution results:
Level III Fugacity Model (Full-Output):
Chem Name :
Molecular Wt: 210.37
Henry's LC : 4.54e-009 atm-m3/mole (Henrywin program)
Vapor Press : 0.00031 mm Hg (Mpbpwin program)
Liquid VP : 0.00144 mm Hg (super-cooled)
Melting Pt : 92.5 deg C (Mpbpwin program)
Log Kow : 2.03 (user-entered)
Soil Koc : 43.9 (calc by model)

Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0639 2.2 1000
Water 24.8 360 1000
Soil 75.1 720 1000
Sediment 0.0904 3.24e+03 0

Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 1.34e-12 364 11.6 12.1 0.386
Water 4.85e-14 865 449 28.8 15
Soil 1.2e-12 1.31e+03 0 43.7 0
Sediment 4.3e-014 0.35 0.0328 0.0117 0.00109

Persistence Time: 604 hr
Reaction Time: 714 hr
Advection Time: 3.93e+03 hr
Percent Reacted: 84.6
Percent Advected: 15.4

Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 2.203
Water: 360
Soil: 720
Sediment: 3240
Biowin estimate: 2.783 (weeks)

Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+04

Applicant's summary and conclusion

Assuming equal emissions to each compartment, Mackay Level III fugacity predictions estimate 75.1, 24.8, 0.09 and 0.06% partitioning in soil, water, sediment and air, respectively. First and second pKa values of 10.24 and 10.37 (25 °C) indicate that the molecule will almost entirely exist as a 2+ cation in the environment. Hence, the distribution into the water, soil and sediment may be underestimated by the model, since the model refers to the uncharged molecule only and does not consider the distribution properties of ionized compounds.