3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]-2,4-pentanedione
CC(=O)C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C(=O)C
InChI=1S/C20H28O3/c1-12(21)15(13(2)22)9-14-10-16(19(3,4)5)18(23)17(11-14)20(6,7)8/h9-11,23H,1-8H3
FTKNOJATGJIJNV-UHFFFAOYSA-N
CSID:663170, http://www.chemspider.com/Chemical-Structure.663170.html (accessed 10:38, Mar 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.33 (Adapted Stein & Brown method) Melting Pt (deg C): 157.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.32E-008 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 12.04 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1998 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.44E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.840E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -10.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3585 Biowin2 (Non-Linear Model) : 0.0072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0871 (months ) Biowin4 (Primary Survey Model) : 3.0796 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2316 Biowin6 (MITI Non-Linear Model): 0.0380 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4364 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): 0.000159 Pa (1.19E-006 mm Hg) Log Koa (Koawin est ): 14.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0189 Octanol/air (Koa) model: 215 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.406 Mackay model : 0.602 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.8622 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.648 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 15.309000 E-17 cm3/molecule-sec Half-Life = 0.075 Days (at 7E11 mol/cm3) Half-Life = 1.797 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3771 Log Koc: 3.576 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 = 1.998 (BCF = 99.64) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 3.44E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.028E+009 hours (1.262E+008 days) Half-Life from Model Lake : 3.303E+010 hours (1.376E+009 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 2.92e-006 1.16 1000 Water 8.37 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 3.13 1.3e+004 0 Persistence Time: 2.95e+003 hr
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