Try beta.chemspider
3,5,7-Nonatrien-2-one
CC=CC=CC=CC(=O)C
InChI=1S/C9H12O/c1-3-4-5-6-7-8-9(2)10/h3-8H,1-2H3
YHVZVLYNHHTMSL-UHFFFAOYSA-N
CSID:78100, http://www.chemspider.com/Chemical-Structure.78100.html (accessed 02:24, May 17, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 203.29 (Adapted Stein & Brown method) Melting Pt (deg C): -21.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.442 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 845.9 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 460.86 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 : 6.53E-005 atm-m3/mole Group Method: 2.56E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.364E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -2.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.934 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7980 Biowin2 (Non-Linear Model) : 0.9217 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1741 (weeks ) Biowin4 (Primary Survey Model) : 3.8981 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4627 Biowin6 (MITI Non-Linear Model): 0.4103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4738 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): 54.3 Pa (0.407 mm Hg) Log Koa (Koawin est ): 4.934 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.53E-008 Octanol/air (Koa) model: 2.11E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2E-006 Mackay model : 4.42E-006 Octanol/air (Koa) model: 1.69E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.8080 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 163.2680 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.819 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.786 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.755750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.324500 E-17 cm3/molecule-sec [Trans-] Half-Life = 9.981 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.273 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 3.21E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 81.68 Log Koc: 1.912 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 = 1.114 (BCF = 12.99) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 2.56E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 268.1 hours (11.17 days) Half-Life from Model Lake : 3023 hours (125.9 days) Removal In Wastewater Treatment: Total removal: 2.90 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.65 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.157 1.41 1000 Water 28.5 360 1000 Soil 71.2 720 1000 Sediment 0.16 3.24e+003 0 Persistence Time: 433 hr
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