5-Methoxytricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
O(c1c3ccc(c1)CCc2ccc(cc2)CC3)C CopyCopied
InChI=1S/C17H18O/c1-18-17-12-15-7-6-13-2-4-14(5-3-13)8-10-16(17)11-9-15/h2-5,9,11-12H,6-8,10H2,1H3 CopyCopied
IDNTUPRFFUTOCA-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.62 (Adapted Stein & Brown method) Melting Pt (deg C): 104.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-005 (Modified Grain method) Subcooled liquid VP: 0.000197 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): 0.9791 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4199 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.067E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -1.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3961 Biowin2 (Non-Linear Model) : 0.0659 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5141 (weeks-months) Biowin4 (Primary Survey Model) : 3.3571 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0155 Biowin6 (MITI Non-Linear Model): 0.0253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5866 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): 0.0263 Pa (0.000197 mm Hg) Log Koa (Koawin est ): 6.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000114 Octanol/air (Koa) model: 1.66E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00411 Mackay model : 0.00905 Octanol/air (Koa) model: 0.000133 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 319.7629 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.084 Min Ozone Reaction: OVERALL Ozone Rate Constant = 171.287491 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.634 Min Fraction sorbed to airborne particulates (phi): 0.00658 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.158E+004 Log Koc: 4.064 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 = 3.310 (BCF = 2041) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 0.000586 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.118 hours Half-Life from Model Lake : 163.5 hours (6.811 days) Removal In Wastewater Treatment: Total removal: 84.26 percent Total biodegradation: 0.68 percent Total sludge adsorption: 80.86 percent Total to Air: 2.72 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00723 0.134 1000 Water 7.02 900 1000 Soil 67.9 1.8e+003 1000 Sediment 25.1 8.1e+003 0 Persistence Time: 1.27e+003 hr
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