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CAS Number: 55894-36-5
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) = 1.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 201.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.379 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 50.6 (Mean VP of Antoine & Grain methods)
BP (exp database): 199 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8168
log Kow used: 1.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 38654 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 : 1.50E-006 atm-m3/mole (1.52E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.969E-006 atm-m3/mole (7.062E-001 Pa-m3/mole)
VP: 0.379 mm Hg (source: MPBPVP)
WS: 8.17E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.76 (KowWin est)
Log Kaw used: -4.212 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.972
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) : 0.5162
Biowin6 (MITI Non-Linear Model): 0.5893
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5508
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): 46.3 Pa (0.347 mm Hg)
Log Koa (Koawin est ): 5.972
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.48E-008
Octanol/air (Koa) model: 2.3E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.34E-006
Mackay model : 5.19E-006
Octanol/air (Koa) model: 1.84E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.6783 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 66.2783 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.187 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.937 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.76E-006 (Junge-Pankow, Mackay avg)
1.84E-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 : 13.47 L/kg (Kow method)
Log Koc: 1.129 (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) = -0.4110 days (HL = 0.3881 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.814 (BCF = 6.514)
Log BAF Arnot-Gobas method (upper trophic) = 0.814 (BAF = 6.514)
log Kow used: 1.76 (estimated)
Volatilization from Water:
Henry LC: 1.5E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 418.1 hours (17.42 days)
Half-Life from Model Lake : 4651 hours (193.8 days)
Removal In Wastewater Treatment:
Total removal: 2.16 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.98 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.292 1.43 1000
Water 39 208 1000
Soil 60.6 416 1000
Sediment 0.079 1.87e+003 0
Persistence Time: 241 hr