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CAS Num: 001405-86-3
SMILES : O1C(C(=O)O)C(O)C(O)C(O)C1OC2C(O)C(O)C(C(=O)O)OC2OC3C(C)(C)C4CCC5(C)C6
(C)CCC7(C)CCC(C)(C(=O)O)CC7C6=CC(=O)C5C4(C)CC3
CHEM : Glycyrrhizic acid
MOL FOR: C42 H62 O16
MOL WT : 822.95
------------------------------ 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) = 3.19
Log Kow (Exper. database match) = 2.80
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 1034.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.21E-032 (Modified Grain method)
VP (Pa, 25 deg C) : 2.95E-030 (Modified Grain method)
MP (exp database): 220 dec deg C
Subcooled liquid VP: 2.68E-030 mm Hg (25 deg C, Mod-Grain method)
: 3.57E-028 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.05298
log Kow used: 2.80 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33037 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 : 1.23E-035 atm-m3/mole (1.24E-030 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: 2.044E-029 atm-m3/mole (2.071E-024 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.053 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.80 (exp database)
Log Kaw used: -33.299 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 36.099
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.1187
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9443 (months )
Biowin4 (Primary Survey Model) : 3.4826 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5032
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5244
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): 3.57E-028 Pa (2.68E-030 mm Hg)
Log Koa (Koawin est ): 36.099
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.4E+021
Octanol/air (Koa) model: 3.08E+023
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 = 229.5758 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.559 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 : 4.772E+005 L/kg (MCI method)
Log Koc: 5.679 (MCI method)
Koc : 5.186 L/kg (Kow method)
Log Koc: 0.715 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = 0.3969 days (HL = 2.494 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.804 (BCF = 63.65)
Log BAF Arnot-Gobas method (upper trophic) = 1.804 (BAF = 63.66)
log Kow used: 2.80 (expkow database)
Volatilization from Water:
Henry LC: 1.23E-035 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.366E+032 hours (5.69E+030 days)
Half-Life from Model Lake : 1.49E+033 hours (6.207E+031 days)
Removal In Wastewater Treatment:
Total removal: 4.31 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.20 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 7.8e-007 1.07 1000
Water 2.19 1.44e+003 1000
Soil 49 2.88e+003 1000
Sediment 48.8 1.3e+004 0
Persistence Time: 5.37e+003 hr