5-Methylbicyclo[3.3.1]nonane-1-carboxylic acid
CC12CCCC(C1)(CCC2)C(=O)O
InChI=1S/C11H18O2/c1-10-4-2-6-11(8-10,9(12)13)7-3-5-10/h2-8H2,1H3,(H,12,13)
YIKIESMRPJSYAY-UHFFFAOYSA-N
CSID:635073, http://www.chemspider.com/Chemical-Structure.635073.html (accessed 01:29, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.53 (Adapted Stein & Brown method) Melting Pt (deg C): 84.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00102 (Modified Grain method) Subcooled liquid VP: 0.00377 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): 89.12 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 792.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.745E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -4.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3656 Biowin2 (Non-Linear Model) : 0.0845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7368 (weeks-months) Biowin4 (Primary Survey Model) : 3.6635 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6248 Biowin6 (MITI Non-Linear Model): 0.7051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5653 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): 0.503 Pa (0.00377 mm Hg) Log Koa (Koawin est ): 7.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.97E-006 Octanol/air (Koa) model: 2.32E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000216 Mackay model : 0.000477 Octanol/air (Koa) model: 0.00185 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.5786 E-12 cm3/molecule-sec Half-Life = 1.011 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.133 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000346 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 125 Log Koc: 2.097 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 = 0.500 (BCF = 3.162) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 1.36E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 582.6 hours (24.27 days) Half-Life from Model Lake : 6469 hours (269.5 days) Removal In Wastewater Treatment: Total removal: 19.14 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.84 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.738 24.3 1000 Water 17.2 900 1000 Soil 80 1.8e+003 1000 Sediment 2.09 8.1e+003 0 Persistence Time: 1.11e+003 hr
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