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CAS Num: 053956-04-0
SMILES : O6C(C(=O)ON(H)(H)(H)H)C(C(C(C6OC1C(OC7CCC3(C4C(=O)C=C5C(C4(CCC3C7(C)C
)C)(CCC2(C5CC(C(=O)O)(CC2)C)C)C)C)OC(C(=O)O)C(C1O)O)O)O)O
CHEM : a-D-Glucopyranosiduronic acid, (3 ,20 )-20-carboxy-11-oxo-30-norolean
-12-en-3-yl 2-o- -D-glucopyranuronosyl-, monoammon
MOL FOR: C42 H65 N1 O16
MOL WT : 839.98
------------------------------ 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) = 0.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 1154.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.04E-036 (Modified Grain method)
VP (Pa, 25 deg C) : 1.38E-034 (Modified Grain method)
MP (exp database): 209 deg C
Subcooled liquid VP: 9.31E-035 mm Hg (25 deg C, Mod-Grain method)
: 1.24E-032 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.355
log Kow used: 0.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 95571 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.89E-044 atm-m3/mole (5.96E-039 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: 2.064E-031 atm-m3/mole (2.091E-026 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 5.36 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.32 (KowWin est)
Log Kaw used: -41.619 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 41.939
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.1995
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5421 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0724 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2621
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.1489
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): 1.24E-032 Pa (9.31E-035 mm Hg)
Log Koa (Koawin est ): 41.939
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.42E+026
Octanol/air (Koa) model: 2.13E+029
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 = 222.6512 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.576 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
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 : 2.262E+004 L/kg (MCI method)
Log Koc: 4.355 (MCI method)
Koc : 0.1299 L/kg (Kow method)
Log Koc: -0.886 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.320E-003 L/mol-sec
Kb Half-Life at pH 8: 16.634 years
Kb Half-Life at pH 7: 166.338 years
(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) = -0.7899 days (HL = 0.1622 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.035 (BCF = 1.085)
Log BAF Arnot-Gobas method (upper trophic) = 0.035 (BAF = 1.085)
log Kow used: 0.32 (estimated)
Volatilization from Water:
Henry LC: 5.89E-044 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.881E+040 hours (1.2E+039 days)
Half-Life from Model Lake : 3.143E+041 hours (1.31E+040 days)
Removal In Wastewater Treatment:
Total removal: 1.86 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 4.77e-011 1.1 1000
Water 3.29 4.32e+003 1000
Soil 87.8 8.64e+003 1000
Sediment 8.91 3.89e+004 0
Persistence Time: 8.93e+003 hr