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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

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