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2-(4-Isopropylcyclohexyl)-1-propanol
CC(C)C1CCC(CC1)C(C)CO
InChI=1S/C12H24O/c1-9(2)11-4-6-12(7-5-11)10(3)8-13/h9-13H,4-8H2,1-3H3
XZAQOBPFWUNKMM-UHFFFAOYSA-N
CSID:96063, http://www.chemspider.com/Chemical-Structure.96063.html (accessed 08:05, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 255.37 (Adapted Stein & Brown method) Melting Pt (deg C): 10.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0023 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 31.87 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 150.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-005 atm-m3/mole Group Method: 3.70E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.750E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -2.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8185 Biowin2 (Non-Linear Model) : 0.8189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9518 (weeks ) Biowin4 (Primary Survey Model) : 3.7113 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3780 Biowin6 (MITI Non-Linear Model): 0.3066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0233 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): 0.301 Pa (0.00226 mm Hg) Log Koa (Koawin est ): 7.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E-006 Octanol/air (Koa) model: 5.13E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000359 Mackay model : 0.000796 Octanol/air (Koa) model: 0.00041 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.8563 E-12 cm3/molecule-sec Half-Life = 0.468 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.616 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000578 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 235.9 Log Koc: 2.373 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 = 2.660 (BCF = 456.9) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 3.7E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 22.87 hours Half-Life from Model Lake : 363.3 hours (15.14 days) Removal In Wastewater Treatment: Total removal: 49.20 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.76 percent Total to Air: 0.98 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.05 11.2 1000 Water 21.1 360 1000 Soil 72 720 1000 Sediment 5.91 3.24e+003 0 Persistence Time: 481 hr
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