5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone
CCC1C(=C(C(=O)O1)O)C
InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3
IUFQZPBIRYFPFD-UHFFFAOYSA-N
CSID:55143, http://www.chemspider.com/Chemical-Structure.55143.html (accessed 16:54, Apr 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) = 0.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.49 (Adapted Stein & Brown method) Melting Pt (deg C): 52.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.96E-005 (Modified Grain method) Subcooled liquid VP: 0.000108 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): 7.439e+004 log Kow used: 0.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3470.9 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 : 1.65E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.499E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.05 (KowWin est) Log Kaw used: -2.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.221 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0128 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1852 (weeks ) Biowin4 (Primary Survey Model) : 4.0011 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8568 Biowin6 (MITI Non-Linear Model): 0.9012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0470 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): 0.0144 Pa (0.000108 mm Hg) Log Koa (Koawin est ): 2.221 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000208 Octanol/air (Koa) model: 4.08E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00747 Mackay model : 0.0164 Octanol/air (Koa) model: 3.27E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.5356 E-12 cm3/molecule-sec Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.018 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): 0.0119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.05 (estimated) Volatilization from Water: Henry LC: 0.000165 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.447 hours Half-Life from Model Lake : 159.4 hours (6.642 days) Removal In Wastewater Treatment: Total removal: 9.25 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.64 percent Total to Air: 7.52 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.08 2.3 1000 Water 54.7 360 1000 Soil 44.1 720 1000 Sediment 0.101 3.24e+003 0 Persistence Time: 186 hr
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