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2(5H)-Furanone
C1C=CC(=O)O1
InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2
VIHAEDVKXSOUAT-UHFFFAOYSA-N
CSID:9917, http://www.chemspider.com/Chemical-Structure.9917.html (accessed 08:32, Apr 23, 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) = -0.52 Log Kow (Exper. database match) = -0.60 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 179.67 (Adapted Stein & Brown method) Melting Pt (deg C): -40.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.981 (Mean VP of Antoine & Grain methods) MP (exp database): 4.5 deg C BP (exp database): 86.5 @ 12 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.178e+005 log Kow used: -0.60 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48932 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-005 atm-m3/mole Group Method: 9.74E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.598E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.60 (exp database) Log Kaw used: -2.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8817 Biowin2 (Non-Linear Model) : 0.9973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1536 (weeks ) Biowin4 (Primary Survey Model) : 3.9554 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8379 Biowin6 (MITI Non-Linear Model): 0.9447 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7409 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): 119 Pa (0.891 mm Hg) Log Koa (Koawin est ): 2.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53E-008 Octanol/air (Koa) model: 3.13E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.12E-007 Mackay model : 2.02E-006 Octanol/air (Koa) model: 2.51E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.2364 E-12 cm3/molecule-sec Half-Life = 0.874 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.489 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 1.47E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.134 Log Koc: 0.853 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: -0.60 (expkow database) Volatilization from Water: Henry LC: 9.74E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 56.05 hours (2.336 days) Half-Life from Model Lake : 688.4 hours (28.68 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.54 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.73 20.6 1000 Water 47.8 360 1000 Soil 49.4 720 1000 Sediment 0.0876 3.24e+003 0 Persistence Time: 326 hr
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