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CAS Num: 000111-45-5
SMILES : O(CCO)CC=C
CHEM : Ethanol, 2-(2-propenyloxy)-
MOL FOR: C5 H10 O2
MOL WT : 102.13
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = -0.06
Log Kow (Exper. database match) = -0.10
Exper. Ref: TANII,H ET AL. (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 158.32 (Adapted Stein & Brown method)
Melting Pt (deg C): -33.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.837 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 112 (Mean VP of Antoine & Grain methods)
BP (exp database): 158.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.54e+005
log Kow used: -0.10 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.7829e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.50E-008 atm-m3/mole (5.57E-003 Pa-m3/mole)
Group Method: 1.07E-008 atm-m3/mole (1.08E-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: 2.477E-007 atm-m3/mole (2.510E-002 Pa-m3/mole)
VP: 0.837 mm Hg (source: MPBPVP)
WS: 4.54E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.10 (exp database)
Log Kaw used: -5.648 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.548
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5103
Biowin2 (Non-Linear Model) : 0.3201
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1248 (weeks )
Biowin4 (Primary Survey Model) : 3.8201 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7377
Biowin6 (MITI Non-Linear Model): 0.8639
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5690
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): 99.6 Pa (0.747 mm Hg)
Log Koa (Koawin est ): 5.548
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.01E-008
Octanol/air (Koa) model: 8.67E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.09E-006
Mackay model : 2.41E-006
Octanol/air (Koa) model: 6.94E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.1661 E-12 cm3/molecule-sec
Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.973 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
1.75E-006 (Junge-Pankow, Mackay avg)
6.94E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.549 L/kg (MCI method)
Log Koc: 0.190 (MCI method)
Koc : 2.332 L/kg (Kow method)
Log Koc: 0.368 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5454 days (HL = 0.02848 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.028 (BCF = 0.9381)
Log BAF Arnot-Gobas method (upper trophic) = -0.028 (BAF = 0.9381)
log Kow used: -0.10 (expkow database)
Volatilization from Water:
Henry LC: 1.07E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.53E+004 hours (2304 days)
Half-Life from Model Lake : 6.033E+005 hours (2.514E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.177 4.72 1000
Water 39.6 360 1000
Soil 60.1 720 1000
Sediment 0.075 3.24e+003 0
Persistence Time: 496 hr