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3-(4-Hydroxyphenyl)-1,1,3-trimethyl-5-indanol
CC1(CC(c2c1ccc(c2)O)(C)c3ccc(cc3)O)C
InChI=1S/C18H20O2/c1-17(2)11-18(3,12-4-6-13(19)7-5-12)16-10-14(20)8-9-15(16)17/h4-10,19-20H,11H2,1-3H3
TUJHKTMBIVIOOV-UHFFFAOYSA-N
CSID:100475, http://www.chemspider.com/Chemical-Structure.100475.html (accessed 15:33, May 21, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.04 (Adapted Stein & Brown method) Melting Pt (deg C): 166.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5E-009 (Modified Grain method) Subcooled liquid VP: 1E-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): 4.523 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8854 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.732E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -7.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5265 Biowin2 (Non-Linear Model) : 0.0978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3982 (weeks-months) Biowin4 (Primary Survey Model) : 3.3228 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3468 Biowin6 (MITI Non-Linear Model): 0.1120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5799 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): 1.33E-005 Pa (1E-007 mm Hg) Log Koa (Koawin est ): 12.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.225 Octanol/air (Koa) model: 1.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.89 Mackay model : 0.947 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.4178 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.801 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7022 Log Koc: 3.846 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 = 3.083 (BCF = 1210) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 4.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.374E+006 hours (9.892E+004 days) Half-Life from Model Lake : 2.59E+007 hours (1.079E+006 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.015 0.959 1000 Water 10.3 900 1000 Soil 70.2 1.8e+003 1000 Sediment 19.4 8.1e+003 0 Persistence Time: 1.71e+003 hr
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