6-Butyl-3-(4-cyclohexylphenyl)-2-cyclohexen-1-one
CCCCC1CCC(=CC1=O)c2ccc(cc2)C3CCCCC3
InChI=1S/C22H30O/c1-2-3-7-20-14-15-21(16-22(20)23)19-12-10-18(11-13-19)17-8-5-4-6-9-17/h10-13,16-17,20H,2-9,14-15H2,1H3
YGLFYMYRQVZDOV-UHFFFAOYSA-N
CSID:3304138, http://www.chemspider.com/Chemical-Structure.3304138.html (accessed 02:48, Mar 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.74 (Adapted Stein & Brown method) Melting Pt (deg C): 152.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-007 (Modified Grain method) Subcooled liquid VP: 3.44E-006 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): 0.002995 log Kow used: 7.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024764 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 : 6.69E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.346E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.67 (KowWin est) Log Kaw used: -3.563 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7697 Biowin2 (Non-Linear Model) : 0.6382 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7141 (weeks-months) Biowin4 (Primary Survey Model) : 3.5781 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2347 Biowin6 (MITI Non-Linear Model): 0.1194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2124 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): 0.000459 Pa (3.44E-006 mm Hg) Log Koa (Koawin est ): 11.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00654 Octanol/air (Koa) model: 0.042 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.191 Mackay model : 0.344 Octanol/air (Koa) model: 0.771 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.5994 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.193 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): 0.267 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.349E+005 Log Koc: 5.371 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 = 3.890 (BCF = 7768) log Kow used: 7.67 (estimated) Volatilization from Water: Henry LC: 6.69E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 156 hours (6.5 days) Half-Life from Model Lake : 1850 hours (77.07 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0166 1.09 1000 Water 1.95 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.7 8.1e+003 0 Persistence Time: 3.09e+003 hr
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