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9-(3,4-Dimethoxyphenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
COc1ccc(cc1OC)C2C3=C(CCCC3=O)OC4=C2C(=O)CCC4
InChI=1S/C21H22O5/c1-24-15-10-9-12(11-18(15)25-2)19-20-13(22)5-3-7-16(20)26-17-8-4-6-14(23)21(17)19/h9-11,19H,3-8H2,1-2H3
LTKHZOZGVFQKIB-UHFFFAOYSA-N
CSID:912508, http://www.chemspider.com/Chemical-Structure.912508.html (accessed 16:11, May 23, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.88 (Adapted Stein & Brown method) Melting Pt (deg C): 204.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-009 (Modified Grain method) Subcooled liquid VP: 7.86E-008 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): 9.803 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8055 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.757E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -10.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5636 Biowin2 (Non-Linear Model) : 0.2166 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1713 (months ) Biowin4 (Primary Survey Model) : 3.3679 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4193 Biowin6 (MITI Non-Linear Model): 0.1947 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0958 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): 1.05E-005 Pa (7.86E-008 mm Hg) Log Koa (Koawin est ): 13.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.286 Octanol/air (Koa) model: 8.09 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.912 Mackay model : 0.958 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.7115 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.767 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 197.5 Log Koc: 2.295 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 = 1.801 (BCF = 63.27) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 1.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.35E+008 hours (3.479E+007 days) Half-Life from Model Lake : 9.109E+009 hours (3.796E+008 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 0.000105 0.647 1000 Water 9.8 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.45 1.3e+004 0 Persistence Time: 2.76e+003 hr
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