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CAS Number: 1758-33-4
SMILES : O(C1C)C1C
CHEM : OXIRANE, 2,3-DIMETHYL-, CIS-
MOL FOR: C4 H8 O1
MOL WT : 72.11
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 49.90 (Adapted Stein & Brown method)
Melting Pt (deg C): -91.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 240 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.2E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -85 deg C
BP (exp database): 56.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.848e+004
log Kow used: 0.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 48107 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.12E-004 atm-m3/mole (2.15E+001 Pa-m3/mole)
Group Method: 2.87E-004 atm-m3/mole (2.91E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.996E-004 atm-m3/mole (8.102E+001 Pa-m3/mole)
VP: 240 mm Hg (source: MPBPVP)
WS: 2.85E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.79 (KowWin est)
Log Kaw used: -2.062 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.852
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3659
Biowin2 (Non-Linear Model) : 0.1908
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0312 (weeks )
Biowin4 (Primary Survey Model) : 3.7340 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5248
Biowin6 (MITI Non-Linear Model): 0.5292
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4986
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): 3.16E+004 Pa (237 mm Hg)
Log Koa (Koawin est ): 2.852
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.49E-011
Octanol/air (Koa) model: 1.75E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.43E-009
Mackay model : 7.59E-009
Octanol/air (Koa) model: 1.4E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.9168 E-12 cm3/molecule-sec
Half-Life = 11.667 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.51E-009 (Junge-Pankow, Mackay avg)
1.4E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.503 L/kg (MCI method)
Log Koc: 0.930 (MCI method)
Koc : 18.68 L/kg (Kow method)
Log Koc: 1.271 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 3.450E-001 L/mol-sec
Ka Half-Life at pH 7: 232.510 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9871 days (HL = 0.103 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.151 (BCF = 1.417)
Log BAF Arnot-Gobas method (upper trophic) = 0.151 (BAF = 1.417)
log Kow used: 0.79 (estimated)
Volatilization from Water:
Henry LC: 0.000212 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.212 hours
Half-Life from Model Lake : 106.2 hours (4.427 days)
Removal In Wastewater Treatment:
Total removal: 10.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.64 percent
Total to Air: 9.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 19.8 280 1000
Water 39 360 1000
Soil 41.1 720 1000
Sediment 0.0853 3.24e+003 0
Persistence Time: 249 hr