2,3,4,5-Tetramethyl-2-cyclopenten-1-one
CC1C(C(=O)C(=C1C)C)C
InChI=1S/C9H14O/c1-5-6(2)8(4)9(10)7(5)3/h5,7H,1-4H3
ARUAYSANQMCCEN-UHFFFAOYSA-N
CSID:37504, http://www.chemspider.com/Chemical-Structure.37504.html (accessed 14:43, Apr 20, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 202.63 (Adapted Stein & Brown method) Melting Pt (deg C): 11.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.457 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 475.7 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 268.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.81E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.747E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -2.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6886 Biowin2 (Non-Linear Model) : 0.6441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8713 (weeks ) Biowin4 (Primary Survey Model) : 3.6261 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4452 Biowin6 (MITI Non-Linear Model): 0.3074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2048 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): 56 Pa (0.42 mm Hg) Log Koa (Koawin est ): 5.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.36E-008 Octanol/air (Koa) model: 3.36E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.93E-006 Mackay model : 4.29E-006 Octanol/air (Koa) model: 2.69E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.9573 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.211 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 3.11E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 62.65 Log Koc: 1.797 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 = 1.331 (BCF = 21.45) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 7.81E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 10.01 hours Half-Life from Model Lake : 207.8 hours (8.659 days) Removal In Wastewater Treatment: Total removal: 7.32 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.37 percent Total to Air: 3.85 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0686 0.463 1000 Water 24.5 360 1000 Soil 75.2 720 1000 Sediment 0.215 3.24e+003 0 Persistence Time: 404 hr
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