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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


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

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