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1,1'-Bi(cyclohexan)-1'-en-2-ol
C1CCC(=CC1)C2CCCCC2O
InChI=1S/C12H20O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h6,11-13H,1-5,7-9H2
AWDPUMYRKBQMIL-UHFFFAOYSA-N
CSID:2052307, http://www.chemspider.com/Chemical-Structure.2052307.html (accessed 00:35, May 3, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.75 (Adapted Stein & Brown method) Melting Pt (deg C): 46.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00026 (Modified Grain method) Subcooled liquid VP: 0.000405 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): 42.58 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 471.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.449E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -3.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8204 Biowin2 (Non-Linear Model) : 0.8273 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9607 (weeks ) Biowin4 (Primary Survey Model) : 3.7171 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5258 Biowin6 (MITI Non-Linear Model): 0.4967 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0141 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.054 Pa (0.000405 mm Hg) Log Koa (Koawin est ): 7.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.56E-005 Octanol/air (Koa) model: 8.49E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.002 Mackay model : 0.00442 Octanol/air (Koa) model: 0.000679 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.0236 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.156 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00321 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 312.6 Log Koc: 2.495 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 = 2.564 (BCF = 366.6) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 1.23E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 65.28 hours (2.72 days) Half-Life from Model Lake : 824.8 hours (34.37 days) Removal In Wastewater Treatment: Total removal: 42.34 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.54 percent Total to Air: 0.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0521 0.501 1000 Water 22.6 360 1000 Soil 72.4 720 1000 Sediment 4.87 3.24e+003 0 Persistence Time: 477 hr
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