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3-Chloro-4-methyl-2(5H)-furanone
CC1=C(C(=O)OC1)Cl
InChI=1S/C5H5ClO2/c1-3-2-8-5(7)4(3)6/h2H2,1H3
RZQNZDURDLIZRR-UHFFFAOYSA-N
CSID:2291412, http://www.chemspider.com/Chemical-Structure.2291412.html (accessed 15:31, May 21, 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 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 225.67 (Adapted Stein & Brown method) Melting Pt (deg C): 5.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0978 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.239e+004 log Kow used: 0.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9535.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.266E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.52 (KowWin est) Log Kaw used: -2.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7472 Biowin2 (Non-Linear Model) : 0.9662 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8733 (weeks ) Biowin4 (Primary Survey Model) : 3.7849 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6828 Biowin6 (MITI Non-Linear Model): 0.6818 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7937 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): 12.2 Pa (0.0917 mm Hg) Log Koa (Koawin est ): 3.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.45E-007 Octanol/air (Koa) model: 3.66E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.86E-006 Mackay model : 1.96E-005 Octanol/air (Koa) model: 2.93E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.1774 E-12 cm3/molecule-sec Half-Life = 1.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.986 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.057306 E-17 cm3/molecule-sec Half-Life = 1.084 Days (at 7E11 mol/cm3) Half-Life = 26.013 Hrs Fraction sorbed to airborne particulates (phi): 1.42E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.5 Log Koc: 1.290 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: 0.52 (estimated) Volatilization from Water: Henry LC: 5.42E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 13.61 hours Half-Life from Model Lake : 245 hours (10.21 days) Removal In Wastewater Treatment: Total removal: 4.63 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.72 percent Total to Air: 2.82 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.99 13.5 1000 Water 47.9 360 1000 Soil 49.1 720 1000 Sediment 0.0903 3.24e+003 0 Persistence Time: 269 hr
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