5-Acetyldihydro-2(3H)-furanone
CC(=O)C1CCC(=O)O1
InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3
AHLDCEZSQNGEFT-UHFFFAOYSA-N
CSID:56588, http://www.chemspider.com/Chemical-Structure.56588.html (accessed 16:57, Apr 18, 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) = -0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 247.55 (Adapted Stein & Brown method) Melting Pt (deg C): 12.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.031 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.019e+005 log Kow used: -0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0048e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.683E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.95 (KowWin est) Log Kaw used: -4.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.749 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8676 Biowin2 (Non-Linear Model) : 0.9920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0338 (weeks ) Biowin4 (Primary Survey Model) : 3.8696 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8447 Biowin6 (MITI Non-Linear Model): 0.9220 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3359 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): 4.03 Pa (0.0302 mm Hg) Log Koa (Koawin est ): 3.749 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45E-007 Octanol/air (Koa) model: 1.38E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.69E-005 Mackay model : 5.96E-005 Octanol/air (Koa) model: 1.1E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.0300 E-12 cm3/molecule-sec Half-Life = 2.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.517 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.33E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.992 Log Koc: 0.299 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: -0.95 (estimated) Volatilization from Water: Henry LC: 4.89E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1356 hours (56.52 days) Half-Life from Model Lake : 1.489E+004 hours (620.5 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.18 51 1000 Water 44.9 360 1000 Soil 51.8 720 1000 Sediment 0.0822 3.24e+003 0 Persistence Time: 390 hr
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