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4-Formyl-4-[2-(3-furyl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyldecahydro-2-naphthalenyl acetate
CC1C(CC2(C(C1(CC(c3ccoc3)O)C=O)CCC(C2(C)O)O)C)OC(=O)C
InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3
ZOWKQQIGQBVKSV-UHFFFAOYSA-N
Date of deprecation: 15:16, Aug 12, 2015 Reason for deprecation: Deprecate record: no defined stereochemistry
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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): 510.52 (Adapted Stein & Brown method) Melting Pt (deg C): 217.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.69E-014 (Modified Grain method) Subcooled liquid VP: 8.7E-012 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): 90.38 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9464.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.573E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -12.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7776 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1426 (months ) Biowin4 (Primary Survey Model) : 3.4826 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9520 Biowin6 (MITI Non-Linear Model): 0.6106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3544 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): 1.16E-009 Pa (8.7E-012 mm Hg) Log Koa (Koawin est ): 14.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.59E+003 Octanol/air (Koa) model: 49.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.4149 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.667 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 177.7 Log Koc: 2.250 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.018 (BCF = 0.9593) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 6.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.812E+011 hours (7.551E+009 days) Half-Life from Model Lake : 1.977E+012 hours (8.237E+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 0.00694 1.33 1000 Water 30.1 1.44e+003 1000 Soil 69.8 2.88e+003 1000 Sediment 0.0905 1.3e+004 0 Persistence Time: 1.54e+003 hr
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