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CAS Number: 83-48-7

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

CHEM : (3-beta)-Stigmasta-5,22-dien-3-ol

MOL FOR: C29 H48 O1

MOL WT : 412.71

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 9.43

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

Boiling Pt (deg C): 452.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 171.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.62E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 2.16E-008 (Modified Grain method)

MP (exp database): 170 deg C

Subcooled liquid VP: 5.1E-009 mm Hg (25 deg C, Mod-Grain method)

: 6.8E-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): 7.277e-005

log Kow used: 9.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0012037 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.59E-004 atm-m3/mole (2.63E+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: 1.209E-006 atm-m3/mole (1.225E-001 Pa-m3/mole)

VP: 1.62E-010 mm Hg (source: MPBPVP)

WS: 7.28E-005 mg/L (source: WSKOWWIN)

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

Log Kow used: 9.43 (KowWin est)

Log Kaw used: -1.975 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.405

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3419

Biowin2 (Non-Linear Model) : 0.0056

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0229 (months )

Biowin4 (Primary Survey Model) : 3.0749 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0808

Biowin6 (MITI Non-Linear Model): 0.0024

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.6320

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): 6.8E-007 Pa (5.1E-009 mm Hg)

Log Koa (Koawin est ): 11.405

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

Mackay model : 4.41

Octanol/air (Koa) model: 0.0624

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.994

Mackay model : 0.997

Octanol/air (Koa) model: 0.833

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 185.1721 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 192.7721 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.693 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.666 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.995 (Junge-Pankow, Mackay avg)

0.833 (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 : 5.366E+005 L/kg (Kow method)

Log Koc: 5.730 (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 = 2.932 (BCF = 855.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.5586 days (HL = 361.9 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.148 (BCF = 140.5)

Log BAF Arnot-Gobas method (upper trophic) = 5.737 (BAF = 5.46e+005)

log Kow used: 9.43 (estimated)

Volatilization from Water:

Henry LC: 0.000259 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.665 hours

Half-Life from Model Lake : 243.1 hours (10.13 days)

Removal In Wastewater Treatment:

Total removal: 94.03 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 0.0147 0.684 1000

Water 9.17 1.44e+003 1000

Soil 65.8 2.88e+003 1000

Sediment 25 1.3e+004 0

Persistence Time: 2.16e+003 hr

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