3,3'-Dimethyl-5,5'-bis(2-methyl-2-propanyl)-4,4'-biphenyldiol
Cc1cc(cc(c1O)C(C)(C)C)c2cc(c(c(c2)C(C)(C)C)O)C
InChI=1S/C22H30O2/c1-13-9-15(11-17(19(13)23)21(3,4)5)16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3
UFFRXKCBFTZHIG-UHFFFAOYSA-N
CSID:216169, http://www.chemspider.com/Chemical-Structure.216169.html (accessed 10:18, 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) = 7.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.24 (Adapted Stein & Brown method) Melting Pt (deg C): 187.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.91E-010 (Modified Grain method) Subcooled liquid VP: 1.98E-008 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): 0.008483 log Kow used: 7.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.099732 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-011 atm-m3/mole Group Method: 3.54E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.980E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.71 (KowWin est) Log Kaw used: -8.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5652 Biowin2 (Non-Linear Model) : 0.1089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0165 (months ) Biowin4 (Primary Survey Model) : 3.0121 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1228 Biowin6 (MITI Non-Linear Model): 0.0196 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2736 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): 2.64E-006 Pa (1.98E-008 mm Hg) Log Koa (Koawin est ): 16.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14 Octanol/air (Koa) model: 8.45E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.3801 E-12 cm3/molecule-sec Half-Life = 0.377 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.523 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.378E+006 Log Koc: 6.376 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 = 3.387 (BCF = 2438) log Kow used: 7.71 (estimated) Volatilization from Water: Henry LC: 3.54E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.988E+007 hours (1.245E+006 days) Half-Life from Model Lake : 3.26E+008 hours (1.358E+007 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00412 9.05 1000 Water 1.19 1.44e+003 1000 Soil 41.7 2.88e+003 1000 Sediment 57.1 1.3e+004 0 Persistence Time: 6.12e+003 hr
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