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9-(4-Methoxyphenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene
COc1ccc(cc1)C2C3=C(CCCC3)OC4=C2CCCC4
InChI=1S/C20H24O2/c1-21-15-12-10-14(11-13-15)20-16-6-2-4-8-18(16)22-19-9-5-3-7-17(19)20/h10-13,20H,2-9H2,1H3
WOZHTABFWWSTCS-UHFFFAOYSA-N
CSID:1462536, http://www.chemspider.com/Chemical-Structure.1462536.html (accessed 04:17, Apr 26, 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) = 7.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.76 (Adapted Stein & Brown method) Melting Pt (deg C): 143.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.92E-007 (Modified Grain method) Subcooled liquid VP: 1.25E-005 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): 0.009031 log Kow used: 7.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65379 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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.420E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4457 Biowin2 (Non-Linear Model) : 0.1413 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4025 (weeks-months) Biowin4 (Primary Survey Model) : 3.4189 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2084 Biowin6 (MITI Non-Linear Model): 0.1033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7459 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): 0.00167 Pa (1.25E-005 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0018 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.061 Mackay model : 0.126 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.8944 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.746 Min Ozone Reaction: OVERALL Ozone Rate Constant = 96.118744 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.169 Min Fraction sorbed to airborne particulates (phi): 0.0935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.111E+004 Log Koc: 4.493 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 = 4.527 (BCF = 3.367e+004) log Kow used: 7.21 (estimated) Volatilization from Water: Henry LC: 3.42E-005 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 31.23 hours (1.301 days) Half-Life from Model Lake : 485 hours (20.21 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00353 0.222 1000 Water 2.06 900 1000 Soil 28.6 1.8e+003 1000 Sediment 69.3 8.1e+003 0 Persistence Time: 3.03e+003 hr
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