Methyl 8-hydroxy-6-(hydroxymethyl)-9-oxo-1a,9-dihydro-9bH-oxireno[a]xanthene-9b-carboxylate
COC(=O)C12c3c(oc4cc(cc(c4c3=O)O)CO)C=CC1O2
InChI=1S/C16H12O7/c1-21-15(20)16-11(23-16)3-2-9-13(16)14(19)12-8(18)4-7(6-17)5-10(12)22-9/h2-5,11,17-18H,6H2,1H3
DYSASOJNGXSFHH-UHFFFAOYSA-N
CSID:4590896, http://www.chemspider.com/Chemical-Structure.4590896.html (accessed 07:45, Apr 19, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.41 (Adapted Stein & Brown method) Melting Pt (deg C): 200.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-011 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 3129 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9064e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.261E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6531 Biowin2 (Non-Linear Model) : 0.7801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5554 (weeks-months) Biowin4 (Primary Survey Model) : 3.6813 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7084 Biowin6 (MITI Non-Linear Model): 0.4613 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0307 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): 1.6E-007 Pa (1.2E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.8 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.5950 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.053 Min Ozone Reaction: OVERALL Ozone Rate Constant = 26.324999 E-17 cm3/molecule-sec Half-Life = 0.044 Days (at 7E11 mol/cm3) Half-Life = 1.045 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec Kb Half-Life at pH 8: 3.551 years Kb Half-Life at pH 7: 35.505 years Total Ka (acid-catalyzed) at 25 deg C : 3.412E+000 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 7.998E-001 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 23.512 days [cis-isomer] Ka Half-Life at pH 7: 100.296 days [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.758 (BCF = 0.1746) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 2.26E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.605E+011 hours (1.919E+010 days) Half-Life from Model Lake : 5.024E+012 hours (2.093E+011 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 2.24e-005 0.474 1000 Water 25.7 900 1000 Soil 74.2 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.35e+003 hr
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