3-Ethyl-2-hydroxy-2-cyclopenten-1-one
CCC1=C(C(=O)CC1)O
InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3
JHWFWLUAUPZUCP-UHFFFAOYSA-N
CSID:56496, http://www.chemspider.com/Chemical-Structure.56496.html (accessed 08:49, Mar 29, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 258.96 (Adapted Stein & Brown method) Melting Pt (deg C): 51.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00103 (Modified Grain method) Subcooled liquid VP: 0.00181 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): 2878 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.483 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.65E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.941E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -2.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8530 Biowin2 (Non-Linear Model) : 0.8678 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0579 (weeks ) Biowin4 (Primary Survey Model) : 3.7730 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7050 Biowin6 (MITI Non-Linear Model): 0.8380 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2833 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): 0.241 Pa (0.00181 mm Hg) Log Koa (Koawin est ): 4.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E-005 Octanol/air (Koa) model: 7.78E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000449 Mackay model : 0.000993 Octanol/air (Koa) model: 6.22E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.1240 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.245 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): 0.000721 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.312 Log Koc: 0.118 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 = 0.670 (BCF = 4.676) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 4.65E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 15.29 hours Half-Life from Model Lake : 261 hours (10.87 days) Removal In Wastewater Treatment: Total removal: 4.48 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 percent Total to Air: 2.44 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.271 1.49 1000 Water 34.9 360 1000 Soil 64.7 720 1000 Sediment 0.0999 3.24e+003 0 Persistence Time: 341 hr
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