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2-Methoxy-6-(2,3,3-trimethylbicyclo[2.2.1]hept-2-yl)cyclohexanol
CC1(C2CCC(C2)C1(C)C3CCCC(C3O)OC)C
InChI=1S/C17H30O2/c1-16(2)11-8-9-12(10-11)17(16,3)13-6-5-7-14(19-4)15(13)18/h11-15,18H,5-10H2,1-4H3
RGGISOXPWGFYBO-UHFFFAOYSA-N
CSID:78124, http://www.chemspider.com/Chemical-Structure.78124.html (accessed 11:35, May 28, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.50 (Adapted Stein & Brown method) Melting Pt (deg C): 108.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-006 (Modified Grain method) Subcooled liquid VP: 1.35E-005 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): 6.004 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.425 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-007 atm-m3/mole Group Method: 1.02E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.191E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -5.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0642 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3375 (weeks-months) Biowin4 (Primary Survey Model) : 3.2762 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3996 Biowin6 (MITI Non-Linear Model): 0.0678 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7980 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): 0.0018 Pa (1.35E-005 mm Hg) Log Koa (Koawin est ): 9.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00167 Octanol/air (Koa) model: 0.00159 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0568 Mackay model : 0.118 Octanol/air (Koa) model: 0.113 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.8418 E-12 cm3/molecule-sec Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.996 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 384.9 Log Koc: 2.585 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 = 2.919 (BCF = 829.4) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 1.02E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.369E+004 hours (3904 days) Half-Life from Model Lake : 1.022E+006 hours (4.259E+004 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 0.0526 5.99 1000 Water 10.6 900 1000 Soil 76.9 1.8e+003 1000 Sediment 12.5 8.1e+003 0 Persistence Time: 1.78e+003 hr
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