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6-{Hydroxy[bis(4-methylphenyl)]methyl}-2,2,6-trimethyltetrahydro-2H-pyran-3-carboxylic acid
Cc1ccc(cc1)C(c2ccc(cc2)C)(C3(CCC(C(O3)(C)C)C(=O)O)C)O
InChI=1S/C24H30O4/c1-16-6-10-18(11-7-16)24(27,19-12-8-17(2)9-13-19)23(5)15-14-20(21(25)26)22(3,4)28-23/h6-13,20,27H,14-15H2,1-5H3,(H,25,26)
HHUXSSCDXMJTOO-UHFFFAOYSA-N
CSID:2031812, http://www.chemspider.com/Chemical-Structure.2031812.html (accessed 14:46, Apr 26, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.34 (Adapted Stein & Brown method) Melting Pt (deg C): 214.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-012 (Modified Grain method) Subcooled liquid VP: 1.38E-010 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): 0.967 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8431 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.870E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -13.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.803 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1517 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9238 (months ) Biowin4 (Primary Survey Model) : 3.0743 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1615 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1834 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): 1.84E-008 Pa (1.38E-010 mm Hg) Log Koa (Koawin est ): 18.803 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 163 Octanol/air (Koa) model: 1.56E+006 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 = 26.2709 E-12 cm3/molecule-sec Half-Life = 0.407 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.886 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 994.3 Log Koc: 2.998 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 = 0.750 (BCF = 5.623) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 7.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.525E+012 hours (6.353E+010 days) Half-Life from Model Lake : 1.663E+013 hours (6.931E+011 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 2.38e-005 9.77 1000 Water 4.95 1.44e+003 1000 Soil 67.1 2.88e+003 1000 Sediment 27.9 1.3e+004 0 Persistence Time: 3.92e+003 hr
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