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2-(4-Isopropyl-1,3-cyclohexadien-1-yl)ethanol
CC(C)C1=CC=C(CC1)CCO
InChI=1S/C11H18O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3,5,9,12H,4,6-8H2,1-2H3
OFRCGWBLTNNKGZ-UHFFFAOYSA-N
CSID:10144581, http://www.chemspider.com/Chemical-Structure.10144581.html (accessed 17:58, Apr 29, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 260.05 (Adapted Stein & Brown method) Melting Pt (deg C): 31.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00148 (Modified Grain method) Subcooled liquid VP: 0.00169 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): 123.7 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 508.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.618E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -3.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.920 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8271 Biowin2 (Non-Linear Model) : 0.8539 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9917 (weeks ) Biowin4 (Primary Survey Model) : 3.7373 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4795 Biowin6 (MITI Non-Linear Model): 0.5145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3088 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): 0.225 Pa (0.00169 mm Hg) Log Koa (Koawin est ): 6.920 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E-005 Octanol/air (Koa) model: 2.04E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000481 Mackay model : 0.00106 Octanol/air (Koa) model: 0.000163 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 269.8819 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.535 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.650 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000772 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 142.7 Log Koc: 2.154 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 = 2.207 (BCF = 161) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 1.77E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 43.97 hours (1.832 days) Half-Life from Model Lake : 587.8 hours (24.49 days) Removal In Wastewater Treatment: Total removal: 21.80 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.78 percent Total to Air: 0.77 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00295 0.0267 1000 Water 23.4 360 1000 Soil 74.8 720 1000 Sediment 1.86 3.24e+003 0 Persistence Time: 460 hr
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