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CAS Number: 1616-93-9

SMILES : C(C(CC1)(C)C)C(C1(CC2)C)C(=CCC3C(CCC4OC(=O)C)(C5C4(C)C)C)C2(C)C3(CC5)

C

CHEM : OLEAN-12-EN-3-OL, ACETATE, (3.BETA.)-

MOL FOR: C32 H52 O2

MOL WT : 468.77

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 10.20

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 464.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 195.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.49E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 4.65E-007 (Modified Grain method)

Subcooled liquid VP: 2.19E-007 mm Hg (25 deg C, Mod-Grain method)

: 2.92E-005 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 2.219e-006

log Kow used: 10.20 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00011971 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.12E-002 atm-m3/mole (1.14E+003 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: 9.701E-004 atm-m3/mole (9.829E+001 Pa-m3/mole)

VP: 3.49E-009 mm Hg (source: MPBPVP)

WS: 2.22E-006 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 10.20 (KowWin est)

Log Kaw used: -0.339 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.539

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.4050

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.0307 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.4797 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3239

Biowin6 (MITI Non-Linear Model): 0.0160

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.8295

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): 2.92E-005 Pa (2.19E-007 mm Hg)

Log Koa (Koawin est ): 10.539

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.103

Octanol/air (Koa) model: 0.00849

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.788

Mackay model : 0.892

Octanol/air (Koa) model: 0.405

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 116.9979 E-12 cm3/molecule-sec

Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.097 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):

0.84 (Junge-Pankow, Mackay avg)

0.405 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.695E+007 L/kg (MCI method)

Log Koc: 7.431 (MCI method)

Koc : 3.173E+006 L/kg (Kow method)

Log Koc: 6.501 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec

Kb Half-Life at pH 8: 266.184 days

Kb Half-Life at pH 7: 7.288 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.558 (BCF = 361.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.6718 days (HL = 469.7 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.463 (BCF = 29.03)

Log BAF Arnot-Gobas method (upper trophic) = 5.070 (BAF = 1.176e+005)

log Kow used: 10.20 (estimated)

Volatilization from Water:

Henry LC: 0.0112 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.323 hours

Half-Life from Model Lake : 206.9 hours (8.62 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.011 1.38 1000

Water 4.5 4.32e+003 1000

Soil 76.6 8.64e+003 1000

Sediment 18.9 3.89e+004 0

Persistence Time: 5.64e+003 hr

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