4,4'-(1,1-Butanediyl)bis[5-methyl-2-(2-methyl-2-propanyl)phenol]
CCCC(c1cc(c(cc1C)O)C(C)(C)C)c2cc(c(cc2C)O)C(C)(C)C
InChI=1S/C26H38O2/c1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3/h12-15,18,27-28H,10-11H2,1-9H3
PFANXOISJYKQRP-UHFFFAOYSA-N
CSID:6556, http://www.chemspider.com/Chemical-Structure.6556.html (accessed 09:07, 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) = 9.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.57 (Adapted Stein & Brown method) Melting Pt (deg C): 199.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.26E-011 (Modified Grain method) Subcooled liquid VP: 3.67E-009 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): 0.0002598 log Kow used: 9.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0013928 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.87E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.019E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.09 (KowWin est) Log Kaw used: -8.394 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.484 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5932 Biowin2 (Non-Linear Model) : 0.0893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8177 (months ) Biowin4 (Primary Survey Model) : 2.8627 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0454 Biowin6 (MITI Non-Linear Model): 0.0122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3826 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): 4.89E-007 Pa (3.67E-009 mm Hg) Log Koa (Koawin est ): 17.484 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.13 Octanol/air (Koa) model: 7.48E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.6710 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.621 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.585E+007 Log Koc: 7.412 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 = 1.503 (BCF = 31.85) log Kow used: 9.09 (estimated) Volatilization from Water: Henry LC: 9.87E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.16E+007 hours (4.835E+005 days) Half-Life from Model Lake : 1.266E+008 hours (5.274E+006 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 0.01 1.24 1000 Water 1.35 1.44e+003 1000 Soil 32.1 2.88e+003 1000 Sediment 66.5 1.3e+004 0 Persistence Time: 4.92e+003 hr
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