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5-(Chloromethyl)-5-hydroxy-3-methyl-2(5H)-furanone
CC1=CC(OC1=O)(CCl)O
InChI=1S/C6H7ClO3/c1-4-2-6(9,3-7)10-5(4)8/h2,9H,3H2,1H3
RCKJDIRGMXRKIQ-UHFFFAOYSA-N
CSID:168668, http://www.chemspider.com/Chemical-Structure.168668.html (accessed 23:57, May 9, 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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 299.27 (Adapted Stein & Brown method) Melting Pt (deg C): 66.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.74E-005 (Modified Grain method) Subcooled liquid VP: 0.000141 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): 2.477e+004 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51396 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.957E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -7.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5490 Biowin2 (Non-Linear Model) : 0.7692 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5948 (weeks-months) Biowin4 (Primary Survey Model) : 3.5881 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6969 Biowin6 (MITI Non-Linear Model): 0.6262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5319 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0188 Pa (0.000141 mm Hg) Log Koa (Koawin est ): 8.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00016 Octanol/air (Koa) model: 5.86E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00573 Mackay model : 0.0126 Octanol/air (Koa) model: 0.00467 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.0397 E-12 cm3/molecule-sec Half-Life = 0.334 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.006 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): 0.00917 (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 = 0.147 (BCF = 1.404) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 1.29E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.787E+005 hours (2.411E+004 days) Half-Life from Model Lake : 6.313E+006 hours (2.63E+005 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0159 6.02 1000 Water 39.7 900 1000 Soil 60.2 1.8e+003 1000 Sediment 0.0858 8.1e+003 0 Persistence Time: 1.05e+003 hr
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