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1-[(1E)-3-Oxo-1-propen-1-yl]-1,2,3,4,5-cyclopentanepentayl
[CH]1[CH][CH][C]([CH]1)C=CC=O
InChI=1S/C8H7O/c9-7-3-6-8-4-1-2-5-8/h1-7H
WBVOZUVJDQYCHM-UHFFFAOYSA-N
CSID:9428463, http://www.chemspider.com/Chemical-Structure.9428463.html (accessed 21:27, Apr 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 189.63 (Adapted Stein & Brown method) Melting Pt (deg C): -24.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.603 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 898.8 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7387.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.68E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.096E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -2.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.883 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9731 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9471 (weeks ) Biowin4 (Primary Survey Model) : 3.8652 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8578 Biowin6 (MITI Non-Linear Model): 0.9281 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3710 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): 73.2 Pa (0.549 mm Hg) Log Koa (Koawin est ): 4.883 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.1E-008 Octanol/air (Koa) model: 1.87E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.48E-006 Mackay model : 3.28E-006 Octanol/air (Koa) model: 1.5E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.5498 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 44.1338 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.089 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.908 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-] Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 2.38E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 60.26 Log Koc: 1.780 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 = 1.132 (BCF = 13.57) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 7.68E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.632 hours Half-Life from Model Lake : 198.5 hours (8.272 days) Removal In Wastewater Treatment: Total removal: 6.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 percent Total to Air: 3.83 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.897 6.05 1000 Water 26.5 360 1000 Soil 72.4 720 1000 Sediment 0.153 3.24e+003 0 Persistence Time: 386 hr
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