Try beta.chemspider
2,2,9-Trimethyl-6-oxatetracyclo[7.2.2.0~1,7~.0~5,7~]tridecane
CC1(CCC2C3(C14CCC(C3)(CC4)C)O2)C
InChI=1S/C15H24O/c1-12(2)5-4-11-15(16-11)10-13(3)6-8-14(12,15)9-7-13/h11H,4-10H2,1-3H3
KGWCEBVNLVTVQH-UHFFFAOYSA-N
CSID:149478, http://www.chemspider.com/Chemical-Structure.149478.html (accessed 03:09, Apr 29, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 254.46 (Adapted Stein & Brown method) Melting Pt (deg C): 69.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0133 (Modified Grain method) Subcooled liquid VP: 0.0347 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): 5.348 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.615 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.10E-004 atm-m3/mole Group Method: 2.18E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.211E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -1.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.236 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4404 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8551 (months ) Biowin4 (Primary Survey Model) : 2.9063 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4803 Biowin6 (MITI Non-Linear Model): 0.3181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7974 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): 4.63 Pa (0.0347 mm Hg) Log Koa (Koawin est ): 6.236 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.48E-007 Octanol/air (Koa) model: 4.23E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.34E-005 Mackay model : 5.19E-005 Octanol/air (Koa) model: 3.38E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.0199 E-12 cm3/molecule-sec Half-Life = 0.763 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.155 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.76E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2050 Log Koc: 3.312 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 8.306E-003 L/mol-sec Ka Half-Life at pH 7: 26.441 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.732 (BCF = 539.9) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 0.00041 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.635 hours Half-Life from Model Lake : 164.1 hours (6.838 days) Removal In Wastewater Treatment: Total removal: 58.65 percent Total biodegradation: 0.46 percent Total sludge adsorption: 51.10 percent Total to Air: 7.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.677 18.3 1000 Water 6.97 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 6.27 1.3e+004 0 Persistence Time: 1.56e+003 hr
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