SMILES : O(C1)C1
CHEM : Oxirane
CAS NUM: 000075-21-8
MOL FOR: C2 H4 O1
MOL WT : 44.05
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.05
Log Kow (Exper. database match) = -0.30
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 12.29 (Adapted Stein & Brown method)
Melting Pt (deg C): -109.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.25E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -111.7 deg C
BP (exp database): 10.6 deg C
VP (exp database): 1.31E+03 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.374e+005
log Kow used: -0.30 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: SCHULTZE,HC (1965)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.2072e+005 mg/L
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: SCHULTZE,HC (1965)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Epoxides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.20E-004 atm-m3/mole
Group Method: 5.23E-005 atm-m3/mole
Exper Database: 1.48E-04 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.856E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.30 (exp database)
Log Kaw used: -2.218 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.918
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3792
Biowin2 (Non-Linear Model) : 0.2599
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0931 (weeks )
Biowin4 (Primary Survey Model) : 3.7744 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6220
Biowin6 (MITI Non-Linear Model): 0.8348
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3388
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.75E+005 Pa (1.31E+003 mm Hg)
Log Koa (Koawin est ): 1.918
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72E-011
Octanol/air (Koa) model: 2.03E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.2E-010
Mackay model : 1.37E-009
Octanol/air (Koa) model: 1.63E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.2803 E-12 cm3/molecule-sec
Half-Life = 38.157 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 9.97E-010 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.435
Log Koc: 0.157
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Ka (acid-catalyzed) at 25 deg C : 1.718E-002 L/mol-sec
Ka Half-Life at pH 7: 12.785 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: -0.30 (expkow database)
Volatilization from Water:
Henry LC: 0.000148 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 5.878 hours
Half-Life from Model Lake : 91.68 hours (3.82 days)
Removal In Wastewater Treatment:
Total removal: 8.60 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.65 percent
Total to Air: 6.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 23.1 3.38e+003 1000
Water 43 360 1000
Soil 33.8 720 1000
Sediment 0.079 3.24e+003 0
Persistence Time: 254 hr