5-Isopropenyl-2-methylcyclohexanol
CC1CCC(CC1O)C(=C)C
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3
KRCZYMFUWVJCLI-UHFFFAOYSA-N
CSID:11575, http://www.chemspider.com/Chemical-Structure.11575.html (accessed 06:24, Apr 19, 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) = 3.37 Log Kow (Exper. database match) = 3.21 Exper. Ref: Griffin,S et al. (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 223.77 (Adapted Stein & Brown method) Melting Pt (deg C): -4.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0159 (Mean VP of Antoine & Grain methods) BP (exp database): 225 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 426.5 log Kow used: 3.21 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 943.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.566E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (exp database) Log Kaw used: -3.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.471 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8328 Biowin2 (Non-Linear Model) : 0.8739 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0183 (weeks ) Biowin4 (Primary Survey Model) : 3.7546 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5241 Biowin6 (MITI Non-Linear Model): 0.3761 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4210 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): 1.96 Pa (0.0147 mm Hg) Log Koa (Koawin est ): 6.471 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E-006 Octanol/air (Koa) model: 7.26E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.53E-005 Mackay model : 0.000122 Octanol/air (Koa) model: 5.81E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.2251 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.777 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 8.89E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 66.19 Log Koc: 1.821 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 = 1.772 (BCF = 59.12) log Kow used: 3.21 (expkow database) Volatilization from Water: Henry LC: 1.34E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 55.53 hours (2.314 days) Half-Life from Model Lake : 709.9 hours (29.58 days) Removal In Wastewater Treatment: Total removal: 8.59 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.76 percent Total to Air: 0.69 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.327 3.08 1000 Water 24.4 360 1000 Soil 74.6 720 1000 Sediment 0.609 3.24e+003 0 Persistence Time: 454 hr
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