4,4'-(2,2-Propanediyl)bis[2-(2-methyl-2-propanyl)phenol]
CC(C)(C)c1cc(ccc1O)C(C)(C)c2ccc(c(c2)C(C)(C)C)O
InChI=1S/C23H32O2/c1-21(2,3)17-13-15(9-11-19(17)24)23(7,8)16-10-12-20(25)18(14-16)22(4,5)6/h9-14,24-25H,1-8H3
ZDRSNHRWLQQICP-UHFFFAOYSA-N
CSID:59622, http://www.chemspider.com/Chemical-Structure.59622.html (accessed 13:59, Apr 19, 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) = 7.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.17 (Adapted Stein & Brown method) Melting Pt (deg C): 181.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.59E-009 (Modified Grain method) MP (exp database): 114.4 deg C Subcooled liquid VP: 5.02E-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): 0.01139 log Kow used: 7.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.070458 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.11E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.592E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.46 (KowWin est) Log Kaw used: -8.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2653 Biowin2 (Non-Linear Model) : 0.0056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9231 (months ) Biowin4 (Primary Survey Model) : 2.9755 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0830 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2143 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): 6.69E-006 Pa (5.02E-008 mm Hg) Log Koa (Koawin est ): 16.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.448 Octanol/air (Koa) model: 2.83E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.942 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.5473 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.316 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.99E+006 Log Koc: 6.601 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 = 3.727 (BCF = 5334) log Kow used: 7.46 (estimated) Volatilization from Water: Henry LC: 6.11E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.768E+007 hours (7.368E+005 days) Half-Life from Model Lake : 1.929E+008 hours (8.037E+006 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.000638 2.63 1000 Water 1.21 1.44e+003 1000 Soil 42.1 2.88e+003 1000 Sediment 56.7 1.3e+004 0 Persistence Time: 6.15e+003 hr
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