4-Pentylbicyclo[2.2.2]octane-1-carboxylic acid
CCCCCC12CCC(CC1)(CC2)C(=O)O
InChI=1S/C14H24O2/c1-2-3-4-5-13-6-9-14(10-7-13,11-8-13)12(15)16/h2-11H2,1H3,(H,15,16)
IAQHPZFALQQESM-UHFFFAOYSA-N
CSID:3449898, http://www.chemspider.com/Chemical-Structure.3449898.html (accessed 04:26, Apr 20, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.60 (Adapted Stein & Brown method) Melting Pt (deg C): 111.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.93E-005 (Modified Grain method) Subcooled liquid VP: 0.000422 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): 2.99 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.854 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 : 3.19E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.855E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -3.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4540 Biowin2 (Non-Linear Model) : 0.2429 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9421 (weeks ) Biowin4 (Primary Survey Model) : 3.8718 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6775 Biowin6 (MITI Non-Linear Model): 0.7573 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6590 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): 0.0563 Pa (0.000422 mm Hg) Log Koa (Koawin est ): 9.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.33E-005 Octanol/air (Koa) model: 0.000292 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00192 Mackay model : 0.00425 Octanol/air (Koa) model: 0.0228 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.5535 E-12 cm3/molecule-sec Half-Life = 0.735 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.819 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00308 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 844.9 Log Koc: 2.927 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 = 0.750 (BCF = 5.623) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 3.19E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 276.4 hours (11.52 days) Half-Life from Model Lake : 3141 hours (130.9 days) Removal In Wastewater Treatment: Total removal: 82.89 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.16 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 1.05 17.6 1000 Water 15.9 360 1000 Soil 55.8 720 1000 Sediment 27.2 3.24e+003 0 Persistence Time: 631 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight