Try beta.chemspider
4,4'-(2,2-Propanediyl)bis(2-cyclohexylphenol)
Oc1ccc(cc1C2CCCCC2)C(c3cc(c(O)cc3)C4CCCCC4)(C)C
InChI=1S/C27H36O2/c1-27(2,21-13-15-25(28)23(17-21)19-9-5-3-6-10-19)22-14-16-26(29)24(18-22)20-11-7-4-8-12-20/h13-20,28-29H,3-12H2,1-2H3
WKVWOPDUENJKAR-UHFFFAOYSA-N
CSID:9113276, http://www.chemspider.com/Chemical-Structure.9113276.html (accessed 20:09, May 17, 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) = 9.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.10 (Adapted Stein & Brown method) Melting Pt (deg C): 218.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-012 (Modified Grain method) Subcooled liquid VP: 2.39E-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): 0.0001547 log Kow used: 9.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0042332 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.812E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.28 (KowWin est) Log Kaw used: -8.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7177 Biowin2 (Non-Linear Model) : 0.2112 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0825 (months ) Biowin4 (Primary Survey Model) : 3.0702 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0318 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4313 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): 3.19E-008 Pa (2.39E-010 mm Hg) Log Koa (Koawin est ): 18.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 94.1 Octanol/air (Koa) model: 3.1E+005 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 = 116.8406 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.099 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.118E+008 Log Koc: 8.048 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 = 1.691 (BCF = 49.07) log Kow used: 9.28 (estimated) Volatilization from Water: Henry LC: 3.69E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.144E+007 hours (1.31E+006 days) Half-Life from Model Lake : 3.43E+008 hours (1.429E+007 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 0.0187 2.2 1000 Water 1.36 1.44e+003 1000 Soil 31.5 2.88e+003 1000 Sediment 67.2 1.3e+004 0 Persistence Time: 4.86e+003 hr
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