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2-(2-Hydroxyethyl)-5-(2-hydroxy-2-propanyl)-2-cyclohexen-1-ol
CC(C)(C1CC=C(C(C1)O)CCO)O
InChI=1S/C11H20O3/c1-11(2,14)9-4-3-8(5-6-12)10(13)7-9/h3,9-10,12-14H,4-7H2,1-2H3
VSDYCFMYAPMHAC-UHFFFAOYSA-N
CSID:14861229, http://www.chemspider.com/Chemical-Structure.14861229.html (accessed 05:11, Jun 1, 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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.94 (Adapted Stein & Brown method) Melting Pt (deg C): 103.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.88E-007 (Modified Grain method) Subcooled liquid VP: 2.82E-006 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): 3912 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0995e+005 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 : 2.80E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.287E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -5.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.171 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7857 Biowin2 (Non-Linear Model) : 0.6631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8644 (weeks ) Biowin4 (Primary Survey Model) : 3.6642 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6764 Biowin6 (MITI Non-Linear Model): 0.5724 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4256 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): 0.000376 Pa (2.82E-006 mm Hg) Log Koa (Koawin est ): 7.171 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00798 Octanol/air (Koa) model: 3.64E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.224 Mackay model : 0.39 Octanol/air (Koa) model: 0.000291 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.5900 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.110 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): 0.307 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.31 Log Koc: 1.013 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 = 0.244 (BCF = 1.755) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 2.8E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.959E+004 hours (1233 days) Half-Life from Model Lake : 3.23E+005 hours (1.346E+004 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0602 0.497 1000 Water 40.7 360 1000 Soil 59.2 720 1000 Sediment 0.0864 3.24e+003 0 Persistence Time: 384 hr
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