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CAS Num: 000511-85-3

SMILES : C(C(C=1C)CC2)C(C1)(CCC3C(C4)(C)C)C2C3(CC4)C

CHEM : KAUR-15-ENE, (5.ALPHA.,9.ALPHA.,10.BETA.)-

MOL FOR: C20 H32

MOL WT : 272.48

------------------------------ 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) = 7.63

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

Boiling Pt (deg C): 320.18 (Adapted Stein & Brown method)

Melting Pt (deg C): 99.01 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000245 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0326 (Modified Grain method)

Subcooled liquid VP: 0.00128 mm Hg (25 deg C, Mod-Grain method)

: 0.171 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.001557

log Kow used: 7.63 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00071371 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.54E-001 atm-m3/mole (3.59E+004 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: 5.642E-002 atm-m3/mole (5.716E+003 Pa-m3/mole)

VP: 0.000245 mm Hg (source: MPBPVP)

WS: 0.00156 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.63 (KowWin est)

Log Kaw used: 1.161 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.469

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0660

Biowin2 (Non-Linear Model) : 0.0024

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9607 (months )

Biowin4 (Primary Survey Model) : 2.9943 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3074

Biowin6 (MITI Non-Linear Model): 0.0735

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.4002

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 2.4464

BioHC Half-Life (days) : 279.5122

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.171 Pa (0.00128 mm Hg)

Log Koa (Koawin est ): 6.469

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

Mackay model : 1.76E-005

Octanol/air (Koa) model: 7.23E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000635

Mackay model : 0.0014

Octanol/air (Koa) model: 5.78E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 107.4321 E-12 cm3/molecule-sec

Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.195 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec

Half-Life = 0.084 Days (at 7E11 mol/cm3)

Half-Life = 2.015 Hrs

Fraction sorbed to airborne particulates (phi):

0.00102 (Junge-Pankow, Mackay avg)

5.78E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.534E+005 L/kg (MCI method)

Log Koc: 5.186 (MCI method)

Koc : 4.185E+006 L/kg (Kow method)

Log Koc: 6.622 (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 = 3.814 (BCF = 6515 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.9647 days (HL = 92.19 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.354 (BCF = 2261)

Log BAF Arnot-Gobas method (upper trophic) = 6.413 (BAF = 2.586e+006)

log Kow used: 7.63 (estimated)

Volatilization from Water:

Henry LC: 0.354 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.687 hours

Half-Life from Model Lake : 156.8 hours (6.534 days)

Removal In Wastewater Treatment:

Total removal: 94.79 percent

Total biodegradation: 0.70 percent

Total sludge adsorption: 88.76 percent

Total to Air: 5.33 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0863 1.09 1000

Water 11.6 1.44e+003 1000

Soil 45.8 2.88e+003 1000

Sediment 42.5 1.3e+004 0

Persistence Time: 1.15e+003 hr

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