3-Ethoxy-2-cyclopenten-1-one
CCOC1=CC(=O)CC1
InChI=1S/C7H10O2/c1-2-9-7-4-3-6(8)5-7/h5H,2-4H2,1H3
SUQNVCCJLBQVEI-UHFFFAOYSA-N
CSID:81034, http://www.chemspider.com/Chemical-Structure.81034.html (accessed 09:38, Dec 4, 2023)
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) = 0.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 196.74 (Adapted Stein & Brown method) Melting Pt (deg C): 7.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.604 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.63e+004 log Kow used: 0.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30613 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.762E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.49 (KowWin est) Log Kaw used: -4.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3470 Biowin2 (Non-Linear Model) : 0.0651 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8892 (weeks ) Biowin4 (Primary Survey Model) : 3.6338 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5515 Biowin6 (MITI Non-Linear Model): 0.6366 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1802 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): 73.9 Pa (0.554 mm Hg) Log Koa (Koawin est ): 4.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.06E-008 Octanol/air (Koa) model: 8.32E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.47E-006 Mackay model : 3.25E-006 Octanol/air (Koa) model: 6.65E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.7291 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.159 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 2.36E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.58 Log Koc: 0.412 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: 0.49 (estimated) Volatilization from Water: Henry LC: 2.23E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 296 hours (12.34 days) Half-Life from Model Lake : 3324 hours (138.5 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.241 1.57 1000 Water 47.2 360 1000 Soil 52.5 720 1000 Sediment 0.0888 3.24e+003 0 Persistence Time: 336 hr
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