4-(4-Hydroxybenzyl)-2,6-bis(2-methyl-2-propanyl)phenol
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)Cc2ccc(cc2)O
InChI=1S/C21H28O2/c1-20(2,3)17-12-15(11-14-7-9-16(22)10-8-14)13-18(19(17)23)21(4,5)6/h7-10,12-13,22-23H,11H2,1-6H3
NUIRGQLBGQXCGH-UHFFFAOYSA-N
CSID:1463581, http://www.chemspider.com/Chemical-Structure.1463581.html (accessed 16:06, Mar 28, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.56 (Adapted Stein & Brown method) Melting Pt (deg C): 175.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-009 (Modified Grain method) Subcooled liquid VP: 1.08E-007 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): 0.2828 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3115 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-011 atm-m3/mole Group Method: 6.89E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.245E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -8.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5172 Biowin2 (Non-Linear Model) : 0.0773 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1224 (months ) Biowin4 (Primary Survey Model) : 3.1009 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0423 Biowin6 (MITI Non-Linear Model): 0.0179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8427 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): 1.44E-005 Pa (1.08E-007 mm Hg) Log Koa (Koawin est ): 14.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.208 Octanol/air (Koa) model: 182 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.883 Mackay model : 0.943 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.0106 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.175 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.572E+006 Log Koc: 6.196 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 = 3.489 (BCF = 3080) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 6.89E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.502E+008 hours (6.259E+006 days) Half-Life from Model Lake : 1.639E+009 hours (6.828E+007 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.47 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 0.000194 4.35 1000 Water 2.35 1.44e+003 1000 Soil 50 2.88e+003 1000 Sediment 47.7 1.3e+004 0 Persistence Time: 5.25e+003 hr
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