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2-Phenylethyl 2,3,4,6-tetra-O-acetylhexopyranoside
CC(=O)OCC1C(C(C(C(O1)OCCc2ccccc2)OC(=O)C)OC(=O)C)OC(=O)C
InChI=1S/C22H28O10/c1-13(23)28-12-18-19(29-14(2)24)20(30-15(3)25)21(31-16(4)26)22(32-18)27-11-10-17-8-6-5-7-9-17/h5-9,18-22H,10-12H2,1-4H3
PEYJPADBUUEUGM-UHFFFAOYSA-N
CSID:278145, http://www.chemspider.com/Chemical-Structure.278145.html (accessed 23:23, Jul 6, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.58 (Adapted Stein & Brown method) Melting Pt (deg C): 167.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-009 (Modified Grain method) Subcooled liquid VP: 9.51E-008 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): 55.95 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 179.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-017 atm-m3/mole Group Method: 6.89E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.416E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -14.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7169 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6899 (weeks-months) Biowin4 (Primary Survey Model) : 4.0277 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8920 Biowin6 (MITI Non-Linear Model): 0.4501 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5592 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): 1.27E-005 Pa (9.51E-008 mm Hg) Log Koa (Koawin est ): 16.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.237 Octanol/air (Koa) model: 8.93E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.895 Mackay model : 0.95 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.8539 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.219 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3482 Log Koc: 3.542 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 = 0.571 (BCF = 3.726) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 3E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.151E+013 hours (1.73E+012 days) Half-Life from Model Lake : 4.529E+014 hours (1.887E+013 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 3.89e-009 4.44 1000 Water 29.9 900 1000 Soil 70 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.25e+003 hr
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