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CAS Num: 003891-59-6
SMILES : O=C(OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(=O))C
CHEM : D-Glucose, 2,3,4,5,6-pentaacetate
MOL FOR: C16 H22 O11
MOL WT : 390.35
------------------------------ 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) = -0.79
Log Kow (Exper. database match) = 0.63
Exper. Ref: POMONA (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 403.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.52E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000336 (Modified Grain method)
Subcooled liquid VP: 6.82E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000909 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1018
log Kow used: 0.63 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1500 mg/L (18 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.7003e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E-016 atm-m3/mole (1.16E-011 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-009 atm-m3/mole (1.288E-004 Pa-m3/mole)
VP: 2.52E-006 mm Hg (source: MPBPVP)
WS: 1.02E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.63 (exp database)
Log Kaw used: -14.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.962
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.7172
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0599 (weeks )
Biowin4 (Primary Survey Model) : 4.6260 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.5297
Biowin6 (MITI Non-Linear Model): 0.9983
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7826
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000909 Pa (6.82E-006 mm Hg)
Log Koa (Koawin est ): 14.962
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0033
Octanol/air (Koa) model: 225
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.106
Mackay model : 0.209
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.9543 E-12 cm3/molecule-sec
Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.569 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.158 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 799 L/kg (MCI method)
Log Koc: 2.903 (MCI method)
Koc : 8.187 L/kg (Kow method)
Log Koc: 0.913 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.265E-001 L/mol-sec
Kb Half-Life at pH 8: 12.804 days
Kb Half-Life at pH 7: 128.044 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) = -5.4158 days (HL = 3.839e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.012 (BCF = 0.9731)
Log BAF Arnot-Gobas method (upper trophic) = -0.012 (BAF = 0.9731)
log Kow used: 0.63 (expkow database)
Volatilization from Water:
Henry LC: 1.14E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.015E+013 hours (4.228E+011 days)
Half-Life from Model Lake : 1.107E+014 hours (4.612E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 2.24e-009 5.14 1000
Water 16.4 360 1000
Soil 83.1 720 1000
Sediment 0.477 3.24e+003 0
Persistence Time: 781 hr