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5-Isopropenyl-6-methylene-2-cyclohexene-1,4-diol
CC(=C)C1C(C=CC(C1=C)O)O
InChI=1S/C10H14O2/c1-6(2)10-7(3)8(11)4-5-9(10)12/h4-5,8-12H,1,3H2,2H3
NEMBFIOCFSUBLI-UHFFFAOYSA-N
CSID:158357, http://www.chemspider.com/Chemical-Structure.158357.html (accessed 17:12, May 21, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 280.95 (Adapted Stein & Brown method) Melting Pt (deg C): 49.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000155 (Modified Grain method) Subcooled liquid VP: 0.00026 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): 1204 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22355 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 : 3.78E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.816E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -4.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9859 Biowin2 (Non-Linear Model) : 0.9470 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1518 (weeks ) Biowin4 (Primary Survey Model) : 3.8668 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6148 Biowin6 (MITI Non-Linear Model): 0.3864 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6993 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): 0.0347 Pa (0.00026 mm Hg) Log Koa (Koawin est ): 6.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.65E-005 Octanol/air (Koa) model: 1.66E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00312 Mackay model : 0.00688 Octanol/air (Koa) model: 0.000133 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.1439 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.725 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 22.400000 E-17 cm3/molecule-sec Half-Life = 0.051 Days (at 7E11 mol/cm3) Half-Life = 1.228 Hrs Fraction sorbed to airborne particulates (phi): 0.005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.856 (BCF = 7.179) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 3.78E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1998 hours (83.26 days) Half-Life from Model Lake : 2.191E+004 hours (912.8 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0779 0.665 1000 Water 31.7 360 1000 Soil 68.1 720 1000 Sediment 0.115 3.24e+003 0 Persistence Time: 416 hr
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