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CAS Number: 508-02-1
SMILES : O=C(O)C(C(C(C(C(C(C(C(C(C(O)C1)(C)C)C2)(C1)C)C3)(C2)C)(C4)C)=C3)CC(C5
)(C)C)(C5)C4
CHEM : Oleanolic acid
MOL FOR: C30 H48 O3
MOL WT : 456.72
------------------------------ 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) = 7.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 525.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.99E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 2.66E-012 (Modified Grain method)
MP (exp database): 310 dec deg C
Subcooled liquid VP: 3.13E-011 mm Hg (25 deg C, Mod-Grain method)
: 4.18E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.001748
log Kow used: 7.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.082343 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.66E-010 atm-m3/mole (9.79E-005 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: 6.841E-012 atm-m3/mole (6.932E-007 Pa-m3/mole)
VP: 1.99E-014 mm Hg (source: MPBPVP)
WS: 0.00175 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.95 (KowWin est)
Log Kaw used: -7.403 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.353
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3420
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4417 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7832 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3575
Biowin6 (MITI Non-Linear Model): 0.0161
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5226
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): 4.17E-009 Pa (3.13E-011 mm Hg)
Log Koa (Koawin est ): 15.353
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 719
Octanol/air (Koa) model: 553
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 = 123.0250 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.043 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 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 : 3.548E+005 L/kg (MCI method)
Log Koc: 5.550 (MCI method)
Koc : 1.386E+004 L/kg (Kow method)
Log Koc: 4.142 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.6027 days (HL = 400.6 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.408 (BCF = 2559)
Log BAF Arnot-Gobas method (upper trophic) = 6.857 (BAF = 7.193e+006)
log Kow used: 7.95 (estimated)
Volatilization from Water:
Henry LC: 9.66E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.295E+006 hours (5.397E+004 days)
Half-Life from Model Lake : 1.413E+007 hours (5.888E+005 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.00939 1.34 1000
Water 3.64 4.32e+003 1000
Soil 68.4 8.64e+003 1000
Sediment 27.9 3.89e+004 0
Persistence Time: 6.36e+003 hr