Try beta.chemspider
1,2,3,4-Tetra-O-acetyl-5,6-O-isopropylidenehexitol
CC(=O)OCC(C(C(C1COC(O1)(C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI=1S/C17H26O10/c1-9(18)22-7-13(24-10(2)19)15(25-11(3)20)16(26-12(4)21)14-8-23-17(5,6)27-14/h13-16H,7-8H2,1-6H3
IFBJEGBTOGFTGE-UHFFFAOYSA-N
CSID:279665, http://www.chemspider.com/Chemical-Structure.279665.html (accessed 18:49, Apr 26, 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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.64 (Adapted Stein & Brown method) Melting Pt (deg C): 100.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-006 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 402.7 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9685.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.304E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -12.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3798 Biowin2 (Non-Linear Model) : 0.9945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6678 (weeks-months) Biowin4 (Primary Survey Model) : 4.0274 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9283 Biowin6 (MITI Non-Linear Model): 0.8290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3548 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): 0.00187 Pa (1.4E-005 mm Hg) Log Koa (Koawin est ): 13.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00161 Octanol/air (Koa) model: 19.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0549 Mackay model : 0.114 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.9902 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.891 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 118.8 Log Koc: 2.075 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.357E-001 L/mol-sec Kb Half-Life at pH 8: 14.975 days Kb Half-Life at pH 7: 149.753 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.148 (BCF = 1.406) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 3.92E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.951E+011 hours (1.23E+010 days) Half-Life from Model Lake : 3.219E+012 hours (1.341E+011 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 5.29e-008 7.78 1000 Water 39.4 900 1000 Soil 60.5 1.8e+003 1000 Sediment 0.0852 8.1e+003 0 Persistence Time: 1.07e+003 hr
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