3-(1,3-Benzodioxol-5-yl)-2-oxo-2H-chromen-7-yl acetate
CC(=O)Oc1ccc2cc(c(=O)oc2c1)c3ccc4c(c3)OCO4
InChI=1S/C18H12O6/c1-10(19)23-13-4-2-12-6-14(18(20)24-16(12)8-13)11-3-5-15-17(7-11)22-9-21-15/h2-8H,9H2,1H3
BHZYSDTYEGXZBO-UHFFFAOYSA-N
CSID:809601, http://www.chemspider.com/Chemical-Structure.809601.html (accessed 05:50, Dec 8, 2023)
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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.66 (Adapted Stein & Brown method) Melting Pt (deg C): 194.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-009 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 109.9 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 330.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.697E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -7.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2468 Biowin2 (Non-Linear Model) : 0.4265 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7456 (weeks-months) Biowin4 (Primary Survey Model) : 3.8183 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5073 Biowin6 (MITI Non-Linear Model): 0.1934 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1147 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): 1.79E-005 Pa (1.34E-007 mm Hg) Log Koa (Koawin est ): 9.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.168 Octanol/air (Koa) model: 0.000843 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.858 Mackay model : 0.931 Octanol/air (Koa) model: 0.0632 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.1269 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.270000 E-17 cm3/molecule-sec Half-Life = 0.080 Days (at 7E11 mol/cm3) Half-Life = 1.927 Hrs Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.7 Log Koc: 1.426 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 = 1.018 (BCF = 10.41) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 1.21E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.714E+005 hours (3.631E+004 days) Half-Life from Model Lake : 9.506E+006 hours (3.961E+005 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 0.0265 0.697 1000 Water 24.4 900 1000 Soil 75.5 1.8e+003 1000 Sediment 0.128 8.1e+003 0 Persistence Time: 1.01e+003 hr
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