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5,8-Dihydroxy-8-(hydroxymethyl)-2-methyl-8,9-dihydro-4H-oxepino[3,2-g]chromen-4-one
Cc1cc(=O)c2c(o1)cc3c(c2O)C=CC(CO3)(CO)O
InChI=1S/C15H14O6/c1-8-4-10(17)13-12(21-8)5-11-9(14(13)18)2-3-15(19,6-16)7-20-11/h2-5,16,18-19H,6-7H2,1H3
IVVDHMXDSFGHMC-UHFFFAOYSA-N
CSID:390545, http://www.chemspider.com/Chemical-Structure.390545.html (accessed 17:43, May 23, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.13 (Adapted Stein & Brown method) Melting Pt (deg C): 199.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.57E-012 (Modified Grain method) Subcooled liquid VP: 4.56E-010 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): 1778 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63693 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.16E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.411E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -12.599 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9706 Biowin2 (Non-Linear Model) : 0.9621 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4232 (weeks-months) Biowin4 (Primary Survey Model) : 3.5767 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7461 Biowin6 (MITI Non-Linear Model): 0.6004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1899 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): 6.08E-008 Pa (4.56E-010 mm Hg) Log Koa (Koawin est ): 14.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 49.3 Octanol/air (Koa) model: 52.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 321.4433 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.958 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.787499 E-17 cm3/molecule-sec Half-Life = 0.147 Days (at 7E11 mol/cm3) Half-Life = 3.532 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.859 (BCF = 0.1382) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 6.16E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.619E+011 hours (6.747E+009 days) Half-Life from Model Lake : 1.767E+012 hours (7.361E+010 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.000167 0.651 1000 Water 28.3 900 1000 Soil 71.6 1.8e+003 1000 Sediment 0.0837 8.1e+003 0 Persistence Time: 1.28e+003 hr
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