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CAS Num: 000126-14-7
SMILES : O=C(OCC(OC(OC(OC(C(OC(=O)C)C1OC(=O)C)COC(=O)C)C1OC(=O)C)(C2OC(=O)C)CO
C(=O)C)C2OC(=O)C)C
CHEM : .alpha.-D-Glucopyranoside, 1,3,4,6-tetra-O-acetyl-.beta.-D-fructofura
nosyl, tetraacetate
MOL FOR: C28 H38 O19
MOL WT : 678.60
------------------------------ 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) = -0.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 640.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 278.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.59E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.12E-010 (Modified Grain method)
MP (exp database): 86.5 deg C
Subcooled liquid VP: 6.19E-012 mm Hg (25 deg C, Mod-Grain method)
: 8.25E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 111.7
log Kow used: -0.42 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 910 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3617.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.44E-028 atm-m3/mole (1.46E-023 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: 1.271E-014 atm-m3/mole (1.288E-009 Pa-m3/mole)
VP: 1.59E-012 mm Hg (source: MPBPVP)
WS: 112 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.42 (KowWin est)
Log Kaw used: -26.230 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.810
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5919
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5831 (weeks-months)
Biowin4 (Primary Survey Model) : 4.5177 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.7663
Biowin6 (MITI Non-Linear Model): 0.9521
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8619
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): 8.25E-010 Pa (6.19E-012 mm Hg)
Log Koa (Koawin est ): 25.810
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.63E+003
Octanol/air (Koa) model: 1.58E+013
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 = 72.9851 E-12 cm3/molecule-sec
Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.759 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 : 6.001E+006 L/kg (MCI method)
Log Koc: 6.778 (MCI method)
Koc : 1.949 L/kg (Kow method)
Log Koc: 0.290 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.325E-001 L/mol-sec
Kb Half-Life at pH 8: 8.603 days
Kb Half-Life at pH 7: 86.028 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -7.7020 days (HL = 1.986e-008 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.9003)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.9003)
log Kow used: -0.42 (estimated)
Volatilization from Water:
Henry LC: 1.44E-028 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.059E+025 hours (4.413E+023 days)
Half-Life from Model Lake : 1.155E+026 hours (4.814E+024 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 8.5e-019 3.52 1000
Water 1.62 900 1000
Soil 40.3 1.8e+003 1000
Sediment 58.1 8.1e+003 0
Persistence Time: 4.08e+003 hr