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CAS Num: 000126-13-6

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


CHEM : -D-Glucopyranoside, 6-o-acetyl-1,3,4-tris-o-(2-methyl-1-oxopropyl)-

-D-fructofuranosyl, 6-acetate 2,3,4-tris(2-methylp

MOL FOR: C40 H62 O19

MOL WT : 846.93

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.43):

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)

VP (Pa, 25 deg C) : 8.78E-016 (Modified Grain method)

Subcooled liquid VP: 1.56E-014 mm Hg (25 deg C, Mod-Grain method)

: 2.08E-012 Pa (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 v1.00):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.32E-027 atm-m3/mole (4.38E-022 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 4.011E-014 atm-m3/mole (4.064E-009 Pa-m3/mole)

VP: 6.59E-018 mm Hg (source: MPBPVP)

WS: 0.000183 mg/L (source: WSKOWWIN)

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-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.233E+009 L/kg (MCI method)

Log Koc: 9.627 (MCI method)

Koc : 2015 L/kg (Kow method)

Log Koc: 3.304 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

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

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.986 (BCF = 967.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -6.1347 days (HL = 7.334e-007 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.096 (BCF = 12.47)

Log BAF Arnot-Gobas method (upper trophic) = 1.096 (BAF = 12.47)

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: 3.944E+023 hours (1.643E+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 1.41e-012 3.28 1000

Water 1.07 1.44e+003 1000

Soil 41.6 2.88e+003 1000

Sediment 57.3 1.3e+004 0

Persistence Time: 6.33e+003 hr

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