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Methyl 4-{[(3-methoxy-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-4-yl)oxy]methyl}benzoate
COc1ccc2c3c(c(=O)oc2c1OCc4ccc(cc4)C(=O)OC)CCCC3
InChI=1S/C23H22O6/c1-26-19-12-11-17-16-5-3-4-6-18(16)23(25)29-20(17)21(19)28-13-14-7-9-15(10-8-14)22(24)27-2/h7-12H,3-6,13H2,1-2H3
AURHJPUVKNJYDK-UHFFFAOYSA-N
CSID:1043535, http://www.chemspider.com/Chemical-Structure.1043535.html (accessed 11:57, Apr 25, 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): 529.79 (Adapted Stein & Brown method) Melting Pt (deg C): 226.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-011 (Modified Grain method) Subcooled liquid VP: 4.8E-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): 0.6739 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10726 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.549E-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: -9.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1719 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4917 (weeks-months) Biowin4 (Primary Survey Model) : 3.8908 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6900 Biowin6 (MITI Non-Linear Model): 0.5641 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3167 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): 6.4E-007 Pa (4.8E-009 mm Hg) Log Koa (Koawin est ): 13.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.69 Octanol/air (Koa) model: 5.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.4609 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.907 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.119E+004 Log Koc: 4.049 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 = 2.629 (BCF = 425.4) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 2.41E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.825E+007 hours (2.01E+006 days) Half-Life from Model Lake : 5.263E+008 hours (2.193E+007 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 0.00105 0.0255 1000 Water 16 900 1000 Soil 76.1 1.8e+003 1000 Sediment 7.94 8.1e+003 0 Persistence Time: 1.15e+003 hr
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