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5-Hydroxy-4-methyl-2(5H)-furanone
CC1=CC(=O)OC1O
InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,5,7H,1H3
XRNPHZPFAWLRNJ-UHFFFAOYSA-N
CSID:103160, http://www.chemspider.com/Chemical-Structure.103160.html (accessed 14:13, Jun 16, 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) = -0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 256.48 (Adapted Stein & Brown method) Melting Pt (deg C): 21.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00214 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.295e+005 log Kow used: -0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0261e+005 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 : 2.76E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.104E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.31 (KowWin est) Log Kaw used: -6.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0261 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2472 (weeks ) Biowin4 (Primary Survey Model) : 4.0415 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8966 Biowin6 (MITI Non-Linear Model): 0.9309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0271 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): 0.281 Pa (0.00211 mm Hg) Log Koa (Koawin est ): 6.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E-005 Octanol/air (Koa) model: 1.07E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000385 Mackay model : 0.000852 Octanol/air (Koa) model: 8.53E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.6440 E-12 cm3/molecule-sec Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.410 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.000619 (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: -0.31 (estimated) Volatilization from Water: Henry LC: 2.76E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.266E+005 hours (9441 days) Half-Life from Model Lake : 2.472E+006 hours (1.03E+005 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 0.0541 2.41 1000 Water 40.2 360 1000 Soil 59.7 720 1000 Sediment 0.0738 3.24e+003 0 Persistence Time: 523 hr
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