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5-(2,5-Dioxotetrahydro-3-furanyl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CC1=CC(CC2C1C(=O)OC2=O)C3CC(=O)OC3=O
InChI=1S/C13H12O6/c1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16/h2,6-8,10H,3-4H2,1H3
DGQOZCNCJKEVOA-UHFFFAOYSA-N
CSID:152828, http://www.chemspider.com/Chemical-Structure.152828.html (accessed 06:14, Jun 13, 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) = 2.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.08 (Adapted Stein & Brown method) Melting Pt (deg C): 98.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.84E-006 (Modified Grain method) Subcooled liquid VP: 3.52E-005 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): 75.84 log Kow used: 2.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14060 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.41E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.136E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.83 (KowWin est) Log Kaw used: -6.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6217 Biowin2 (Non-Linear Model) : 0.3222 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6152 (weeks-months) Biowin4 (Primary Survey Model) : 3.4665 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0219 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6008 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): 0.00469 Pa (3.52E-005 mm Hg) Log Koa (Koawin est ): 9.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000639 Octanol/air (Koa) model: 0.000483 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0226 Mackay model : 0.0486 Octanol/air (Koa) model: 0.0372 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.2500 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.376 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0356 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 983 Log Koc: 2.993 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 = 1.477 (BCF = 29.99) log Kow used: 2.83 (estimated) Volatilization from Water: Henry LC: 8.41E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.132E+005 hours (4715 days) Half-Life from Model Lake : 1.235E+006 hours (5.145E+004 days) Removal In Wastewater Treatment: Total removal: 4.48 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.37 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 0.0181 0.519 1000 Water 18.6 900 1000 Soil 81.1 1.8e+003 1000 Sediment 0.293 8.1e+003 0 Persistence Time: 1.13e+003 hr
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