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CAS Number: 9003-33-2
SMILES : C=COCOC=C
CHEM :
MOL FOR: C5 H8 O2
MOL WT : 100.12
------------------------------ 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) = 0.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 94.42 (Adapted Stein & Brown method)
Melting Pt (deg C): -72.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 54.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.23E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.249e+004
log Kow used: 0.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 67510 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.24E-003 atm-m3/mole (2.27E+002 Pa-m3/mole)
Group Method: 1.41E-002 atm-m3/mole (1.43E+003 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: 1.680E-004 atm-m3/mole (1.703E+001 Pa-m3/mole)
VP: 54.2 mm Hg (source: MPBPVP)
WS: 4.25E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.51 (KowWin est)
Log Kaw used: -1.038 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 1.548
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0052
Biowin2 (Non-Linear Model) : 0.0051
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9606 (weeks )
Biowin4 (Primary Survey Model) : 3.6838 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5038
Biowin6 (MITI Non-Linear Model): 0.5054
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0936
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): 6.92E+003 Pa (51.9 mm Hg)
Log Koa (Koawin est ): 1.548
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.34E-010
Octanol/air (Koa) model: 8.67E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.57E-008
Mackay model : 3.47E-008
Octanol/air (Koa) model: 6.94E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.7984 E-12 cm3/molecule-sec
Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.788 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.750000 E-17 cm3/molecule-sec
Half-Life = 0.655 Days (at 7E11 mol/cm3)
Half-Life = 15.717 Hrs
Fraction sorbed to airborne particulates (phi):
2.52E-008 (Junge-Pankow, Mackay avg)
6.94E-010 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.329 L/kg (MCI method)
Log Koc: 0.636 (MCI method)
Koc : 10.62 L/kg (Kow method)
Log Koc: 1.026 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -1.0649 days (HL = 0.08612 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.065 (BCF = 1.162)
Log BAF Arnot-Gobas method (upper trophic) = 0.065 (BAF = 1.162)
log Kow used: 0.51 (estimated)
Volatilization from Water:
Henry LC: 0.00224 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.283 hours
Half-Life from Model Lake : 97.89 hours (4.079 days)
Removal In Wastewater Treatment:
Total removal: 48.14 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 1.05 percent
Total to Air: 47.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.82 2.91 1000
Water 78.9 360 1000
Soil 17.1 720 1000
Sediment 0.159 3.24e+003 0
Persistence Time: 83.7 hr