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CAS Number: 104191-95-9

SMILES : CC12CCC(CC1C3=CC(=O)C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC6C(C(C(C(O6)C

(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)OC

CHEM : methyl glycyrrhizate

MOL FOR: C43 H64 O16

MOL WT : 836.98

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

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.48

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 1001.69 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.72E-033 (Modified Grain method)

VP (Pa, 25 deg C) : 1.16E-030 (Modified Grain method)

Subcooled liquid VP: 4.47E-029 mm Hg (25 deg C, Mod-Grain method)

: 5.96E-027 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.01119

log Kow used: 3.48 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 60370 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters-acid

Vinyl/Allyl Ketones-acid

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

Bond Method : 3.93E-033 atm-m3/mole (3.99E-028 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: 9.842E-029 atm-m3/mole (9.972E-024 Pa-m3/mole)

VP: 1E-030 mm Hg (source: MPBPVP)

WS: 0.0112 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.48 (KowWin est)

Log Kaw used: -30.794 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 34.274

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -1.0239

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.6889 (recalcitrant)

Biowin4 (Primary Survey Model) : 3.3057 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6244

Biowin6 (MITI Non-Linear Model): 0.0002

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.6189

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): 5.96E-027 Pa (4.47E-029 mm Hg)

Log Koa (Koawin est ): 34.274

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 5.03E+020

Octanol/air (Koa) model: 4.61E+021

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 = 229.2734 E-12 cm3/molecule-sec

Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.560 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 : 4.595E+004 L/kg (MCI method)

Log Koc: 4.662 (MCI method)

Koc : 10.6 L/kg (Kow method)

Log Koc: 1.025 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec

Kb Half-Life at pH 8: 1.813 years

Kb Half-Life at pH 7: 18.126 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) = -0.3258 days (HL = 0.4723 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.087 (BCF = 122.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.087 (BAF = 122.2)

log Kow used: 3.48 (estimated)

Volatilization from Water:

Henry LC: 3.93E-033 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.31E+029 hours (1.796E+028 days)

Half-Life from Model Lake : 4.702E+030 hours (1.959E+029 days)

Removal In Wastewater Treatment:

Total removal: 12.58 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 12.40 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 0.000339 1.07 1000

Water 2.87 4.32e+003 1000

Soil 81.5 8.64e+003 1000

Sediment 15.6 3.89e+004 0

Persistence Time: 9.36e+003 hr

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