SMILES : O=C(C(C)C)OC2(C(OC(=O)(C(C)C))C(OC1(C(OC(=O)(C(C)C))C(OC(=O)(C(C)C))C
(OC(=O)(C(C)C))C(COC(=O)(C))O1))(COC(=O)(C(C)C))OC2COC(=O)(C))
CHEM : à-D-Glucopyranoside, 6-o-acetyl-1,3,4-tris-o-(2-methyl-1-oxopropyl)-
-D-fructofuranosyl, 6-acetate 2,3,4-tris(2-methylpr
CAS NUM: 000126-13-6
MOL FOR: C40 H62 O19
MOL WT : 846.93
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 738.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 323.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.59E-018 (Modified Grain method)
Subcooled liquid VP: 1.56E-014 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): 0.0001831
log Kow used: 5.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.035967 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.32E-027 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.011E-014 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.03 (KowWin est)
Log Kaw used: -24.753 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.783
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5118
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2111 (months )
Biowin4 (Primary Survey Model) : 4.2748 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9640
Biowin6 (MITI Non-Linear Model): 0.0870
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6106
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): 2.08E-012 Pa (1.56E-014 mm Hg)
Log Koa (Koawin est ): 29.783
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.44E+006
Octanol/air (Koa) model: 1.49E+017
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 = 78.3479 E-12 cm3/molecule-sec
Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.638 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 5.401E+008
Log Koc: 8.732
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 6.733E-001 L/mol-sec
Kb Half-Life at pH 8: 11.914 days
Kb Half-Life at pH 7: 119.143 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.173 (BCF = 1489)
log Kow used: 5.03 (estimated)
Volatilization from Water:
Henry LC: 4.32E-027 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.916E+023 hours (2.465E+022 days)
Half-Life from Model Lake : 4.303E+024 hours (1.793E+023 days)
Removal In Wastewater Treatment:
Total removal: 78.63 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 77.95 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 2.52e-012 3.28 1000
Water 6.04 1.44e+003 1000
Soil 74.3 2.88e+003 1000
Sediment 19.7 1.3e+004 0
Persistence Time: 3.54e+003 hr