3-(3-Furyl)-4a-methyl-1,8-dioxo-3,4,4a,4b,5,7a,8,11,12,12a-decahydro-1H-[2]benzofuro[4,3a-f]isochromene-4,5-diyl diacetate
CC(=O)OC1C=CC2C(=O)OCC23C1C4(C(CC3)C(=O)OC(C4OC(=O)C)c5ccoc5)C
InChI=1S/C24H26O9/c1-12(25)31-17-5-4-16-21(27)30-11-24(16)8-6-15-22(28)33-18(14-7-9-29-10-14)20(32-13(2)26)23(15,3)19(17)24/h4-5,7,9-10,15-20H,6,8,11H2,1-3H3
ODSSLHDHIUPAGJ-UHFFFAOYSA-N
CSID:383292, http://www.chemspider.com/Chemical-Structure.383292.html (accessed 05:35, 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) = 0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.85 (Adapted Stein & Brown method) Melting Pt (deg C): 227.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.14E-012 (Modified Grain method) Subcooled liquid VP: 7.65E-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): 357.7 log Kow used: 0.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0505 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.668E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.66 (KowWin est) Log Kaw used: -11.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.893 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8581 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3226 (weeks-months) Biowin4 (Primary Survey Model) : 3.7952 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0083 Biowin6 (MITI Non-Linear Model): 0.6622 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0533 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): 1.02E-007 Pa (7.65E-010 mm Hg) Log Koa (Koawin est ): 11.893 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.4 Octanol/air (Koa) model: 0.192 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.939 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.0642 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.737 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 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 : 2.203E+006 Log Koc: 6.343 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 = 0.500 (BCF = 3.162) log Kow used: 0.66 (estimated) Volatilization from Water: Henry LC: 1.43E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.767E+009 hours (3.653E+008 days) Half-Life from Model Lake : 9.564E+010 hours (3.985E+009 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00316 0.712 1000 Water 44 900 1000 Soil 56 1.8e+003 1000 Sediment 0.0882 8.1e+003 0 Persistence Time: 976 hr
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