(1,5,5,7,8,12-Hexamethoxy-6-oxo-5,6-dihydro-3-tetraphenyl)methyl acetate
O=C(OCc1cc4c(c(OC)c1)c2c(c(OC)c3c(c2OC)cccc3OC)C(=O)C4(OC)OC)C
InChI=1S/C27H28O9/c1-14(28)36-13-15-11-17-21(19(12-15)31-3)22-23(26(29)27(17,34-6)35-7)25(33-5)20-16(24(22)32-4)9-8-10-18(20)30-2/h8-12H,13H2,1-7H3
JIIURQNFRJZOSJ-UHFFFAOYSA-N
CSID:9342969, http://www.chemspider.com/Chemical-Structure.9342969.html (accessed 04:29, Apr 18, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.26 (Adapted Stein & Brown method) Melting Pt (deg C): 263.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-013 (Modified Grain method) Subcooled liquid VP: 4.23E-011 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): 0.00784 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.045752 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.22E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.583E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -15.763 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3412 Biowin2 (Non-Linear Model) : 0.4990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7577 (months ) Biowin4 (Primary Survey Model) : 3.4737 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5362 Biowin6 (MITI Non-Linear Model): 0.0801 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5621 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): 5.64E-009 Pa (4.23E-011 mm Hg) Log Koa (Koawin est ): 20.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 532 Octanol/air (Koa) model: 4.93E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 290.6149 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.499 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2909 Log Koc: 3.464 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.047E-001 L/mol-sec Kb Half-Life at pH 8: 19.824 days Kb Half-Life at pH 7: 198.236 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.952 (BCF = 89.54) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 4.22E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.092E+014 hours (1.288E+013 days) Half-Life from Model Lake : 3.373E+015 hours (1.405E+014 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 7.05e-007 0.883 1000 Water 7.59 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 8.22 1.3e+004 0 Persistence Time: 3.12e+003 hr
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