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Environmental fate & pathways

Distribution modelling

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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:
not applicable
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Not GLP, accepted calculation method

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2001

Materials and methods

Model:
other: Mackay Level I (version 2.11) and III (version 2.70)
Calculation programme:
Mackay, D., 2002. Multimedia Environmental Models: The Fugacity Approach. Lewis Publishers, CRC Press, Boca Raton, FL. Models available at: http://www.trentu.ca/cemc/models.html
Release year:
2 002
Media:
other: air-water-soil-sediment

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
Epichlorohydrin

Study design

Test substance input data:
Input Parameters for Level I

Property Value Source
Data Temperature (C): 25 (Default environmental temperature)
Chemical Type: 1 (Type I indicates chemical can partition into all environmental parameters)
Molecular Mass (g/mol): 92.52 (Calculated from molecular structure)
Water Solubility (g/m3): 6.6 x 10(4) (Measured value[1])
Vapor Pressure @ 25C (Pa): 2,270 (Measured value [2])
Melting Point (C): -57 (Measured value [3])
Estimated Henry's Law Constant (H) 3.18 (Calculated by Level I Fugacity Model [4])
(Pa m3/mol)
Log Kow 0.45 (Measured value [5])
Octanol-Water Partition Coefficient
Simulated Emission (kg): 100,000 (Level I Model Default Value [4])
Dimensions of simulated environment: - (Level I Model Default Values [4])

References
1. Yalkowsky, S.H., Valvani, S. C., Kuru, W., and Dannenfelser, R. (1987) AQUASOL Database of Aqueous Solubility. University of Arizona, College of Pharmacy, Tucson, AZ.
2. Daubert, T.E. and Danner, R.P. (1985). Data compilation tables of properties of pure compounds. American Institute of Chemical Engineers, New York, NY. pp. 450
3. Riesser, G.H. (1979). Chlorohydrins in: Kirk-Othmer Encyclopedia of Chemical Technology, 3rd Ed. Wiley Interscience, New York, NY.
4. Mackay, D., 2001. Multimedia Environmental Models: The Fugacity Approach. Lewis Publishers, CRC Press, Boca Raton, FL. Models available at: http://www.trentu.ca/ccmc/models/html
5. Deener, J.W., Sinnige, T.L., Seinen, W., and Hermens, J.L.M. (1988). A quantitative structure-activity relationship for the acute toxicity of some epoxy compounds to the guppy. Aquatic Toxicol. 13(3):195-204.



Level III: Reaction Half-lives (hr) (Additional Input for Level III Model)

Property Value Source
Molecular Mass (g/mol): 92.52 (Calculated from molecular structure)
Water Solubility (g/m3): 6.6 x 10(4) (Measured value[1])
Vapor Pressure @ 25C (Pa): 2,270 (Measured value [2])
Melting Point (C): -57 (Measured value [3])
Estimated Henry's Law Constant (H) 3.18 (Calculated by Level I Fugacity Model [4])
(Pa m3/mol)
Log Kow 0.45 (Measured value [5])
Octanol-Water Partition Coefficient
Air (vapor phase): 227 (Estimated half-life for indirect photolysis)
Water (no susp. solids): 360* (Half-lives in water, soil, and sediment extrapolated
Soil 720* from measured ready biodegradability
Sediment: 7200* in the Modified METI Test)
Suspended Sediment: **1.0 x 10(11) (Not expected to adsorb to susp. sediment
Fish: **1.0 x 10(11) (No uptake/bioaccumulation is expected)
Aerosol: **1.0 x 10(11) (Aerosol emissions not expected)

* Half-lives extrapolated from ready biodegradability classification, according to Technical Guidance of the European Commission
** Default values used in Level III model when reaction is expected to be negligible in this compartment

References
1. Yalkowsky, S.H., Valvani, S. C., Kuru, W., and Dannenfelser, R. (1987) AQUASOL Database of Aqueous Solubility. University of Arizona, College of Pharmacy, Tucson, AZ.
2. Daubert, T.E. and Danner, R.P. (1985). Data compilation tables of properties of pure compounds. American Institute of Chemical Engineers, New York, NY. pp. 450
3. Riesser, G.H. (1979). Chlorohydrins in: Kirk-Othmer Encyclopedia of Chemical Technology, 3rd Ed. Wiley Interscience, New York, NY.
4. Mackay, D., 2001. Multimedia Environmental Models: The Fugacity Approach. Lewis Publishers, CRC Press, Boca Raton, FL. Models available at: http://www.trentu.ca/ccmc/models/html
5. Deener, J.W., Sinnige, T.L., Seinen, W., and Hermens, J.L.M. (1988). A quantitative structure-activity relationship for the acute toxicity of some epoxy compounds to the guppy. Aquatic Toxicol. 13(3):195-204.


Environmental properties:
see above

Results and discussion

Percent distribution in media

Other distribution results:
Level I (100,000 kg total emmissions): Air-39% (39000 kg), Water 60.8% (61000 kg), Soil 0.2% (150 kg)and Sediment 3.4 X 10(-3) %(3.4 kg)

Level III (1,000 kg/hr to air): Air 83.7% (2000 kg), Water 7.2% (170 kg), Soil 9.1% (210 kg) and Sediment 2.9 x 10(-3) (0.07 kg)
Level III (1,000 kg/hr to water): Air 5.6 x 10(-2%) (180 kg), Water 99.9% ((310000 kg), Soil 6.1 x 10(-3%) (19.0 kg) and Sediment 4.1 x 10(-2%) (130 kg)
Level III (1,000kg/hr to soil): Air 0.2% (680 kg), Water 32.1% (130000 kg), Soil 67.7% (280000 kg) and Sediment 1.3 x 10(-2%) (54.4 kg)
Level III (1,000 kg/hr simultaneously to air, water and soil): Air 0.4% 2800 kg), Water 61.1% (450000 kg), Soil 38.5% (280000 kg) and Sediment 2.5 x 10(-2)% (180 kg)

Any other information on results incl. tables

Level 1: This material has moderate water solubility, moderate vapor pressure, and a low log Kow. In the absence of advective and reactive fate processes, these physical properties dictate that the material will partition almost exclusively to the water and air compartments at equilibrium.

Level III: This material has moderate water solubility, moderate vapor pressure, and a low log Kow. These properties dictate that the material has low potential to volatilize from water to air, or adsorb to soil and sediments. When released to air, the material will remain in air, with rapid dissipation occurring through advection and photochemical reaction. When released to water, the material will remain dissolved in water and will be rapidly degraded through biodegradation and hydrolysis reactions. When released to soil, the material will be primarily dissolved in soil pore water (groundwater), and will be rapidly degraded through biodegradation and hydrolysis reactions. Since the material is susceptible to destructive reactions such as indirect photolysis, biodegradation, and hydrolysis, this material is expected to be short-lived in the environment.

Applicant's summary and conclusion

Conclusions:
This material has moderate water solubility, moderate vapor pressure, and a low log Kow. These properties dictate that the material has low potential to volatilize from water to air, or adsorb to soil and sediments. When released to air, the material will remain in air, with rapid dissipation occurring through advection and photochemical reaction. When released to water, the material will remain dissolved in water and will be rapidly degraded through biodegradation and hydrolysis reactions. When released to soil, the material will be primarily dissolved in soil pore water (groundwater), and will be rapidly degraded through biodegradation and hydrolysis reactions. Since the material is susceptible to destructive reactions such as indirect photolysis, biodegradation, and hydrolysis, this material is expected to be short-lived in the environment.
Executive summary:

Mackay Level I and III Fugacity Models were calculated for Epichlorohydrin. This material has moderate water solubility, moderate vapor pressure, and a low log Kow. These properties dictate that the material has low potential to volatilize from water to air, or adsorb to soil and sediments. When released to air, the material will remain in air, with rapid dissipation occurring through advection and photochemical reaction. When released to water, the material will remain dissolved in water and will be rapidly degraded through biodegradation and hydrolysis reactions. When released to soil, the material will be primarily dissolved in soil pore water (groundwater), and will be rapidly degraded through biodegradation and hydrolysis reactions. Since the material is susceptible to destructive reactions such as indirect photolysis, biodegradation, and hydrolysis, this material is expected to be short-lived in the environment.