3-Isopropyl-1,1-dimethyl-5-indanol
CC(C)C1CC(c2c1cc(cc2)O)(C)C
InChI=1S/C14H20O/c1-9(2)12-8-14(3,4)13-6-5-10(15)7-11(12)13/h5-7,9,12,15H,8H2,1-4H3
RJBAMTHSSMILQI-UHFFFAOYSA-N
CSID:2754896, http://www.chemspider.com/Chemical-Structure.2754896.html (accessed 10:07, Apr 18, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 308.77 (Adapted Stein & Brown method) Melting Pt (deg C): 80.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-005 (Modified Grain method) Subcooled liquid VP: 7.68E-005 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): 4.608 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3231 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.47E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.313E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -2.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6251 Biowin2 (Non-Linear Model) : 0.3780 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6955 (weeks-months) Biowin4 (Primary Survey Model) : 3.5290 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3348 Biowin6 (MITI Non-Linear Model): 0.1420 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1507 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): 0.0102 Pa (7.68E-005 mm Hg) Log Koa (Koawin est ): 7.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000293 Octanol/air (Koa) model: 3.03E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0105 Mackay model : 0.0229 Octanol/air (Koa) model: 0.000242 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.7281 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec Half-Life = 0.588 Days (at 7E11 mol/cm3) Half-Life = 14.123 Hrs Fraction sorbed to airborne particulates (phi): 0.0167 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 366.6 Log Koc: 2.564 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 = 2.866 (BCF = 735.1) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 8.47E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.34 hours Half-Life from Model Lake : 243.6 hours (10.15 days) Removal In Wastewater Treatment: Total removal: 63.50 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.48 percent Total to Air: 1.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0558 1.07 1000 Water 11.8 900 1000 Soil 76.2 1.8e+003 1000 Sediment 11.9 8.1e+003 0 Persistence Time: 1.13e+003 hr
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