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CAS Number: 4780-14-7
SMILES : CC1=C(C(=O)C=CO1)OC
CHEM : 3-methoxy-2-methylpyran-4-one
MOL FOR: C7 H8 O3
MOL WT : 140.14
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 0.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 224.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.126 (Modified Grain method)
VP (Pa, 25 deg C) : 16.8 (Modified Grain method)
Subcooled liquid VP: 0.152 mm Hg (25 deg C, Mod-Grain method)
: 20.2 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.245e+004
log Kow used: 0.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.0026e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.48E-006 atm-m3/mole (3.52E-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: 7.160E-007 atm-m3/mole (7.255E-002 Pa-m3/mole)
VP: 0.126 mm Hg (source: MPBPVP)
WS: 3.25E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.48 (KowWin est)
Log Kaw used: -3.847 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.327
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0071
Biowin2 (Non-Linear Model) : 0.0018
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8497 (weeks )
Biowin4 (Primary Survey Model) : 3.6038 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4291
Biowin6 (MITI Non-Linear Model): 0.3090
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3765
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 20.3 Pa (0.152 mm Hg)
Log Koa (Koawin est ): 4.327
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.48E-007
Octanol/air (Koa) model: 5.21E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.35E-006
Mackay model : 1.18E-005
Octanol/air (Koa) model: 4.17E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.2956 E-12 cm3/molecule-sec
Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.060 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.862500 E-17 cm3/molecule-sec
Half-Life = 0.195 Days (at 7E11 mol/cm3)
Half-Life = 4.692 Hrs
Fraction sorbed to airborne particulates (phi):
8.59E-006 (Junge-Pankow, Mackay avg)
4.17E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 16.03 L/kg (Kow method)
Log Koc: 1.205 (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) = -1.2871 days (HL = 0.05163 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.045 (BCF = 1.109)
Log BAF Arnot-Gobas method (upper trophic) = 0.045 (BAF = 1.109)
log Kow used: 0.48 (estimated)
Volatilization from Water:
Henry LC: 3.48E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 200.4 hours (8.349 days)
Half-Life from Model Lake : 2285 hours (95.22 days)
Removal In Wastewater Treatment:
Total removal: 2.05 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.305 2.19 1000
Water 40.2 360 1000
Soil 59.4 720 1000
Sediment 0.0905 3.24e+003 0
Persistence Time: 365 hr