Try beta.chemspider
1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)ethanone
Cc1cc2c(cc1C(=O)C)C(CCC2(C)C)(C)C
InChI=1S/C17H24O/c1-11-9-14-15(10-13(11)12(2)18)17(5,6)8-7-16(14,3)4/h9-10H,7-8H2,1-6H3
QZADYGNSQCABPT-UHFFFAOYSA-N
CSID:78649, http://www.chemspider.com/Chemical-Structure.78649.html (accessed 19:27, May 21, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.47 (Adapted Stein & Brown method) Melting Pt (deg C): 98.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0003 (Modified Grain method) Subcooled liquid VP: 0.00155 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): 0.6494 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65466 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 : 1.94E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.485E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -2.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2702 Biowin2 (Non-Linear Model) : 0.0126 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2124 (months ) Biowin4 (Primary Survey Model) : 3.1661 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2924 Biowin6 (MITI Non-Linear Model): 0.0952 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0888 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): 0.207 Pa (0.00155 mm Hg) Log Koa (Koawin est ): 7.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E-005 Octanol/air (Koa) model: 7.43E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000524 Mackay model : 0.00116 Octanol/air (Koa) model: 0.000594 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.2732 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.390500 E-17 cm3/molecule-sec Half-Life = 0.080 Days (at 7E11 mol/cm3) Half-Life = 1.911 Hrs Fraction sorbed to airborne particulates (phi): 0.000842 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3104 Log Koc: 3.492 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 = 3.441 (BCF = 2759) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 0.000194 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.313 hours Half-Life from Model Lake : 200 hours (8.331 days) Removal In Wastewater Treatment: Total removal: 86.78 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.31 percent Total to Air: 0.74 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0185 0.664 1000 Water 5.02 1.44e+003 1000 Soil 61 2.88e+003 1000 Sediment 34 1.3e+004 0 Persistence Time: 2.27e+003 hr
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