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CAS Num: 000077-52-1
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)C(C(C
5)C)C)(C5)C4
CHEM : Urs-12-en-28-oic acid, 3-hydroxy-, (3 )-
MOL FOR: C30 H48 O3
MOL WT : 456.72
------------------------------ 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) = 7.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 528.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 225.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.49E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 4.65E-012 (Modified Grain method)
MP (exp database): 284 deg C
Subcooled liquid VP: 2.58E-011 mm Hg (25 deg C, Mod-Grain method)
: 3.43E-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): 0.001876
log Kow used: 7.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.058448 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: 1.118E-011 atm-m3/mole (1.133E-006 Pa-m3/mole)
VP: 3.49E-014 mm Hg (source: MPBPVP)
WS: 0.00188 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.92 (KowWin est)
Log Kaw used: -7.403 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.323
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1581
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6539 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9366 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2951
Biowin6 (MITI Non-Linear Model): 0.0066
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9895
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): 3.44E-009 Pa (2.58E-011 mm Hg)
Log Koa (Koawin est ): 15.323
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 872
Octanol/air (Koa) model: 516
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 = 127.4820 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.007 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 : 4.069E+005 L/kg (MCI method)
Log Koc: 5.610 (MCI method)
Koc : 1.334E+004 L/kg (Kow method)
Log Koc: 4.125 (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) = 2.8190 days (HL = 659.2 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.486 (BCF = 3059)
Log BAF Arnot-Gobas method (upper trophic) = 6.960 (BAF = 9.122e+006)
log Kow used: 7.92 (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: 93.23 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 0.00885 1.31 1000
Water 3.38 4.32e+003 1000
Soil 65.8 8.64e+003 1000
Sediment 30.8 3.89e+004 0
Persistence Time: 6.6e+003 hr