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- Double-bond stereo
(3E)-3-Benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CC1(C\2CCC1(C(=O)/C2=C/c3ccccc3)C)C
InChI=1S/C17H20O/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/b13-11+
OIQXFRANQVWXJF-ACCUITESSA-N
CSID:4739980, http://www.chemspider.com/Chemical-Structure.4739980.html (accessed 15:27, Apr 23, 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.59 (Adapted Stein & Brown method) Melting Pt (deg C): 109.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.8E-005 (Modified Grain method) Subcooled liquid VP: 0.000259 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): 0.6893 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30424 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 : 1.95E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.743E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -4.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4002 Biowin2 (Non-Linear Model) : 0.0755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2433 (months ) Biowin4 (Primary Survey Model) : 3.1768 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3505 Biowin6 (MITI Non-Linear Model): 0.1480 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9961 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): 0.0345 Pa (0.000259 mm Hg) Log Koa (Koawin est ): 9.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69E-005 Octanol/air (Koa) model: 0.000721 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00313 Mackay model : 0.0069 Octanol/air (Koa) model: 0.0545 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.8821 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.495 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.00501 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7540 Log Koc: 3.877 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 = 3.437 (BCF = 2738) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 1.95E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 467.1 hours (19.46 days) Half-Life from Model Lake : 5225 hours (217.7 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0214 1.2 1000 Water 6.29 1.44e+003 1000 Soil 51.9 2.88e+003 1000 Sediment 41.8 1.3e+004 0 Persistence Time: 2.67e+003 hr
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