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4-(4-Methoxyphenyl)-3,4-dihydro-2H,5H-pyrano[3,2-c]chromene-2,5-dione
COc1ccc(cc1)C2CC(=O)Oc3c2c(=O)oc4c3cccc4
InChI=1S/C19H14O5/c1-22-12-8-6-11(7-9-12)14-10-16(20)24-18-13-4-2-3-5-15(13)23-19(21)17(14)18/h2-9,14H,10H2,1H3
KOTAXXAWMHOFJD-UHFFFAOYSA-N
CSID:4102205, http://www.chemspider.com/Chemical-Structure.4102205.html (accessed 05:01, Jun 1, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.71 (Adapted Stein & Brown method) Melting Pt (deg C): 205.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-010 (Modified Grain method) Subcooled liquid VP: 1.47E-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): 119.5 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2409 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.33E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.424E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -7.752 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1290 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6343 (weeks-months) Biowin4 (Primary Survey Model) : 3.8492 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7121 Biowin6 (MITI Non-Linear Model): 0.7141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3134 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): 1.96E-006 Pa (1.47E-008 mm Hg) Log Koa (Koawin est ): 9.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53 Octanol/air (Koa) model: 0.0022 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 0.15 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.8399 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.838 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3691 Log Koc: 3.567 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 = 0.996 (BCF = 9.898) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 4.33E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.428E+006 hours (1.011E+005 days) Half-Life from Model Lake : 2.648E+007 hours (1.103E+006 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 0.0533 1.3 1000 Water 25.2 900 1000 Soil 74.6 1.8e+003 1000 Sediment 0.126 8.1e+003 0 Persistence Time: 978 hr
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