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3-Hydroxy-3-(hydroxymethyl)-4a,8-dimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-9-yl acetate
CC1C2C=CC(=O)C2(CC3C(C1OC(=O)C)OC(=O)C3(CO)O)C
InChI=1S/C17H22O7/c1-8-10-4-5-12(20)16(10,3)6-11-14(13(8)23-9(2)19)24-15(21)17(11,22)7-18/h4-5,8,10-11,13-14,18,22H,6-7H2,1-3H3
FQBICLSJXKAREH-UHFFFAOYSA-N
CSID:269413, http://www.chemspider.com/Chemical-Structure.269413.html (accessed 22:34, Apr 24, 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) = -0.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.16 (Adapted Stein & Brown method) Melting Pt (deg C): 208.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-012 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 9995 log Kow used: -0.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.791E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.16 (KowWin est) Log Kaw used: -10.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7325 Biowin2 (Non-Linear Model) : 0.9729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4451 (weeks-months) Biowin4 (Primary Survey Model) : 3.6178 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9521 Biowin6 (MITI Non-Linear Model): 0.6034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0303 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): 1.53E-008 Pa (1.15E-010 mm Hg) Log Koa (Koawin est ): 10.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 196 Octanol/air (Koa) model: 0.00381 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.234 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.4129 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.389 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 = 0.500 (BCF = 3.162) log Kow used: -0.16 (estimated) Volatilization from Water: Henry LC: 1.09E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.88E+008 hours (4.117E+007 days) Half-Life from Model Lake : 1.078E+010 hours (4.491E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0817 2.49 1000 Water 49 900 1000 Soil 50.9 1.8e+003 1000 Sediment 0.0946 8.1e+003 0 Persistence Time: 770 hr
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