2-(6,7-Dimethoxy-3,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-xanthen-9-yl)-5,5-dimethyl-1,3-cyclohexanedione
CC1(CC(=O)C(C(=O)C1)C2c3cc(c(cc3OC4=C2C(=O)CC(C4)(C)C)OC)OC)C
InChI=1S/C25H30O6/c1-24(2)9-14(26)22(15(27)10-24)21-13-7-18(29-5)19(30-6)8-17(13)31-20-12-25(3,4)11-16(28)23(20)21/h7-8,21-22H,9-12H2,1-6H3
COJQBQDSHLJXCL-UHFFFAOYSA-N
CSID:2361679, http://www.chemspider.com/Chemical-Structure.2361679.html (accessed 18:31, Apr 19, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.16 (Adapted Stein & Brown method) Melting Pt (deg C): 230.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-011 (Modified Grain method) Subcooled liquid VP: 2.76E-009 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): 0.4299 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47128 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 : 1.81E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.206E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -13.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6475 Biowin2 (Non-Linear Model) : 0.3702 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5157 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0217 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6179 Biowin6 (MITI Non-Linear Model): 0.2526 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6643 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): 3.68E-007 Pa (2.76E-009 mm Hg) Log Koa (Koawin est ): 17.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.15 Octanol/air (Koa) model: 6.93E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 313.9702 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.528 Min Ozone Reaction: OVERALL Ozone Rate Constant = 36.968746 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.389E+004 Log Koc: 4.530 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 = 2.625 (BCF = 421.6) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 1.81E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.68E+011 hours (2.783E+010 days) Half-Life from Model Lake : 7.288E+012 hours (3.037E+011 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 1.44e-006 0.39 1000 Water 3.75 4.32e+003 1000 Soil 92.6 8.64e+003 1000 Sediment 3.67 3.89e+004 0 Persistence Time: 8.39e+003 hr
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