3-Hydroxy-2H-pyran-2-one
c1cc(c(=O)oc1)O
InChI=1S/C5H4O3/c6-4-2-1-3-8-5(4)7/h1-3,6H
LIPRKYKMVQPYPG-UHFFFAOYSA-N
CSID:61438, http://www.chemspider.com/Chemical-Structure.61438.html (accessed 22:24, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.33 (Adapted Stein & Brown method) Melting Pt (deg C): 29.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9E-005 (Modified Grain method) MP (exp database): 93.8 deg C Subcooled liquid VP: 0.000416 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.882e+005 log Kow used: -1.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26068 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.343E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.13 (KowWin est) Log Kaw used: -1.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 0.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0271 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2517 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0444 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9021 Biowin6 (MITI Non-Linear Model): 0.9441 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9201 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): 0.0555 Pa (0.000416 mm Hg) Log Koa (Koawin est ): 0.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.41E-005 Octanol/air (Koa) model: 1.17E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00195 Mackay model : 0.00431 Octanol/air (Koa) model: 9.36E-011 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.6400 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.926 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs Fraction sorbed to airborne particulates (phi): 0.00313 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.13 (estimated) Volatilization from Water: Henry LC: 0.000381 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.707 hours Half-Life from Model Lake : 118.3 hours (4.93 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.53 percent Total to Air: 14.72 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.85 3.46 1000 Water 57.7 208 1000 Soil 39.4 416 1000 Sediment 0.0999 1.87e+003 0 Persistence Time: 109 hr
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