2-Methyl-4-oxo-3-phenoxy-4H-chromene-7,8-diyl diacetate
Cc1c(c(=O)c2ccc(c(c2o1)OC(=O)C)OC(=O)C)Oc3ccccc3
InChI=1S/C20H16O7/c1-11-18(27-14-7-5-4-6-8-14)17(23)15-9-10-16(25-12(2)21)20(19(15)24-11)26-13(3)22/h4-10H,1-3H3
MMEVCAKTTZKTGD-UHFFFAOYSA-N
CSID:853732, http://www.chemspider.com/Chemical-Structure.853732.html (accessed 17:36, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.50 (Adapted Stein & Brown method) Melting Pt (deg C): 180.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.18E-009 (Modified Grain method) Subcooled liquid VP: 2.14E-007 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): 5.292 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.744E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -8.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.200 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3193 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5489 (weeks-months) Biowin4 (Primary Survey Model) : 3.9111 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8707 Biowin6 (MITI Non-Linear Model): 0.7618 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4554 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): 2.85E-005 Pa (2.14E-007 mm Hg) Log Koa (Koawin est ): 12.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.105 Octanol/air (Koa) model: 0.389 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.792 Mackay model : 0.894 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.0741 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.710 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 28.437500 E-17 cm3/molecule-sec Half-Life = 0.040 Days (at 7E11 mol/cm3) Half-Life = 58.030 Min Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 204.7 Log Koc: 2.311 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.082E+001 L/mol-sec Kb Half-Life at pH 8: 17.801 hours Kb Half-Life at pH 7: 7.417 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.126 (BCF = 13.37) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 4.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.525E+007 hours (1.052E+006 days) Half-Life from Model Lake : 2.755E+008 hours (1.148E+007 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 0.00189 0.754 1000 Water 12 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.793 8.1e+003 0 Persistence Time: 1.76e+003 hr
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