Try beta.chemspider
5-Hydroxy-4-isobutyryl-2,2,6,6-tetrakis(3-methyl-2-buten-1-yl)-4-cyclohexene-1,3-dione
CC(C)C(=O)C1=C(C(C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)(CC=C(C)C)CC=C(C)C)O
InChI=1S/C30H44O4/c1-19(2)11-15-29(16-12-20(3)4)26(32)24(25(31)23(9)10)27(33)30(28(29)34,17-13-21(5)6)18-14-22(7)8/h11-14,23,32H,15-18H2,1-10H3
KPPHPIMYCLGAER-UHFFFAOYSA-N
CSID:4982848, http://www.chemspider.com/Chemical-Structure.4982848.html (accessed 10:46, Apr 25, 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) = 9.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.29 (Adapted Stein & Brown method) Melting Pt (deg C): 247.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-015 (Modified Grain method) Subcooled liquid VP: 9.42E-013 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): 2.098e-005 log Kow used: 9.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00032168 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.66E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.070E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.06 (KowWin est) Log Kaw used: -10.565 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3358 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8317 (months ) Biowin4 (Primary Survey Model) : 2.9275 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1433 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0270 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): 1.26E-010 Pa (9.42E-013 mm Hg) Log Koa (Koawin est ): 19.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.39E+004 Octanol/air (Koa) model: 1.04E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 455.0142 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.925 Min Ozone Reaction: OVERALL Ozone Rate Constant = 172.175003 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.585 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.186E+004 Log Koc: 4.913 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 = 1.995 (BCF = 98.78) log Kow used: 9.06 (estimated) Volatilization from Water: Henry LC: 6.66E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.903E+009 hours (7.93E+007 days) Half-Life from Model Lake : 2.076E+010 hours (8.651E+008 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00127 0.124 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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