2-Methyladamantan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CC1(C2CC3CC(C2)CC1C3)OC(=O)C4CC5CC4C=C5
InChI=1S/C19H26O2/c1-19(15-6-12-4-13(8-15)9-16(19)7-12)21-18(20)17-10-11-2-3-14(17)5-11/h2-3,11-17H,4-10H2,1H3
OJGSGTWNQWAFBE-UHFFFAOYSA-N
CSID:10637673, http://www.chemspider.com/Chemical-Structure.10637673.html (accessed 12:19, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.29 (Adapted Stein & Brown method) Melting Pt (deg C): 114.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-005 (Modified Grain method) Subcooled liquid VP: 0.000162 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): 0.1634 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043515 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.820E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -2.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6014 Biowin2 (Non-Linear Model) : 0.7855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4943 (weeks-months) Biowin4 (Primary Survey Model) : 3.5100 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5094 Biowin6 (MITI Non-Linear Model): 0.1119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1169 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): 0.0216 Pa (0.000162 mm Hg) Log Koa (Koawin est ): 7.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000139 Octanol/air (Koa) model: 1.58E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00499 Mackay model : 0.011 Octanol/air (Koa) model: 0.00127 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.5427 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.555 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.00799 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.931E+004 Log Koc: 4.693 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.264E-002 L/mol-sec Kb Half-Life at pH 8: 1.737 years Kb Half-Life at pH 7: 17.370 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.767 (BCF = 5853) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 0.000239 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.873 hours Half-Life from Model Lake : 206 hours (8.582 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 percent Total to Air: 0.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0291 0.954 1000 Water 4.61 900 1000 Soil 45.3 1.8e+003 1000 Sediment 50.1 8.1e+003 0 Persistence Time: 1.91e+003 hr
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