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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