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CAS Number: 63527-49-1
SMILES : CC(CC=C)C(=O)O
CHEM :
MOL FOR: C6 H10 O2
MOL WT : 114.15
------------------------------ 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) = 1.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 194.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.479 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 63.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6999
log Kow used: 1.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18079 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-006 atm-m3/mole (1.28E-001 Pa-m3/mole)
Group Method: 5.73E-007 atm-m3/mole (5.81E-002 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: 1.028E-005 atm-m3/mole (1.042E+000 Pa-m3/mole)
VP: 0.479 mm Hg (source: MPBPVP)
WS: 7E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.84 (KowWin est)
Log Kaw used: -4.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.125
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7659
Biowin2 (Non-Linear Model) : 0.8840
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3115 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0686 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5714
Biowin6 (MITI Non-Linear Model): 0.6899
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5829
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): 58.3 Pa (0.437 mm Hg)
Log Koa (Koawin est ): 6.125
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.15E-008
Octanol/air (Koa) model: 3.27E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.86E-006
Mackay model : 4.12E-006
Octanol/air (Koa) model: 2.62E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.9257 E-12 cm3/molecule-sec
Half-Life = 0.357 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.289 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):
2.99E-006 (Junge-Pankow, Mackay avg)
2.62E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.829 L/kg (MCI method)
Log Koc: 0.894 (MCI method)
Koc : 14.91 L/kg (Kow method)
Log Koc: 1.173 (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) = -0.5090 days (HL = 0.3098 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.870 (BCF = 7.422)
Log BAF Arnot-Gobas method (upper trophic) = 0.870 (BAF = 7.422)
log Kow used: 1.84 (estimated)
Volatilization from Water:
Henry LC: 5.73E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1093 hours (45.53 days)
Half-Life from Model Lake : 1.201E+004 hours (500.4 days)
Removal In Wastewater Treatment:
Total removal: 2.15 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.03 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.11 6.24 1000
Water 38.2 208 1000
Soil 60.7 416 1000
Sediment 0.0773 1.87e+003 0
Persistence Time: 250 hr