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CAS Num: 000083-46-5

SMILES : OC(CC(=CCC1C(CC2)C3(C2C(CCC(C(C)C)CC)C)C)C4(C)C1CC3)CC4

CHEM : STIGMAST-5-EN-3-OL, (3.BETA.)-

MOL FOR: C29 H50 O1

MOL WT : 414.72

------------------------------ 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) = 9.65

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

Boiling Pt (deg C): 448.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 171.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.77E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 5.03E-008 (Modified Grain method)

MP (exp database): 147 deg C

Subcooled liquid VP: 6.53E-009 mm Hg (25 deg C, Mod-Grain method)

: 8.71E-007 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 4.632e-005

log Kow used: 9.65 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00054678 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.95E-004 atm-m3/mole (2.99E+001 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: 4.441E-006 atm-m3/mole (4.500E-001 Pa-m3/mole)

VP: 3.77E-010 mm Hg (source: MPBPVP)

WS: 4.63E-005 mg/L (source: WSKOWWIN)

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

Log Kow used: 9.65 (KowWin est)

Log Kaw used: -1.919 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.569

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3410

Biowin2 (Non-Linear Model) : 0.0054

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0184 (months )

Biowin4 (Primary Survey Model) : 3.0720 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0004

Biowin6 (MITI Non-Linear Model): 0.0051

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.4330

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): 8.71E-007 Pa (6.53E-009 mm Hg)

Log Koa (Koawin est ): 11.569

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

Mackay model : 3.45

Octanol/air (Koa) model: 0.091

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.992

Mackay model : 0.996

Octanol/air (Koa) model: 0.879

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 132.8221 E-12 cm3/molecule-sec

Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.966 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):

0.994 (Junge-Pankow, Mackay avg)

0.879 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.848E+006 L/kg (MCI method)

Log Koc: 6.686 (MCI method)

Koc : 7.102E+005 L/kg (Kow method)

Log Koc: 5.851 (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 = 2.827 (BCF = 671.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.4702 days (HL = 295.3 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.891 (BCF = 77.82)

Log BAF Arnot-Gobas method (upper trophic) = 5.458 (BAF = 2.873e+005)

log Kow used: 9.65 (estimated)

Volatilization from Water:

Henry LC: 0.000295 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.12 hours

Half-Life from Model Lake : 237.5 hours (9.897 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 0.0285 1.27 1000

Water 10.4 1.44e+003 1000

Soil 72.2 2.88e+003 1000

Sediment 17.4 1.3e+004 0

Persistence Time: 2.01e+003 hr

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