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6-Methyl-4-(4-methyl-3-cyclohexen-1-yl)-3-oxabicyclo[3.3.1]non-6-ene
CC1=CCC(CC1)C2C3CC(CC=C3C)CO2
InChI=1S/C16H24O/c1-11-3-7-14(8-4-11)16-15-9-13(10-17-16)6-5-12(15)2/h3,5,13-16H,4,6-10H2,1-2H3
NFUGWSRCZPQFDC-UHFFFAOYSA-N
CSID:2106471, http://www.chemspider.com/Chemical-Structure.2106471.html (accessed 23:57, Apr 24, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 309.20 (Adapted Stein & Brown method) Melting Pt (deg C): 72.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000796 (Modified Grain method) Subcooled liquid VP: 0.00225 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): 0.4407 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8972 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.523E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -1.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2896 Biowin2 (Non-Linear Model) : 0.0237 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6770 (weeks-months) Biowin4 (Primary Survey Model) : 3.5027 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2037 Biowin6 (MITI Non-Linear Model): 0.0358 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2896 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): 0.3 Pa (0.00225 mm Hg) Log Koa (Koawin est ): 7.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E-005 Octanol/air (Koa) model: 5.06E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000361 Mackay model : 0.000799 Octanol/air (Koa) model: 0.000404 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.0737 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00058 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5483 Log Koc: 3.739 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 = 3.652 (BCF = 4484) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 0.00053 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.239 hours Half-Life from Model Lake : 163.2 hours (6.798 days) Removal In Wastewater Treatment: Total removal: 90.13 percent Total biodegradation: 0.74 percent Total sludge adsorption: 88.40 percent Total to Air: 0.99 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00967 0.251 1000 Water 5.07 900 1000 Soil 52.2 1.8e+003 1000 Sediment 42.7 8.1e+003 0 Persistence Time: 1.65e+003 hr
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