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CAS Number: 474-25-9

SMILES : CC(CCC(=O)(O))C3CCC4C2C(O)CC1CC(O)CCC1(C)C2CCC34C

CHEM : Chenodiol

MOL FOR: C24 H40 O4

MOL WT : 392.58

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 5.06

Log Kow (Exper. database match) = 3.00

Exper. Ref: RODA,A ET AL. (1990)

Log Kow (Exper. database match) = 4.15

Exper. Ref: SANGSTER (1993)

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

Boiling Pt (deg C): 508.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 216.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.85E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 5.13E-010 (Modified Grain method)

MP (exp database): 119 deg C

Subcooled liquid VP: 3.29E-011 mm Hg (25 deg C, Mod-Grain method)

: 4.39E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.414

log Kow used: 4.15 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 20 mg/L (20 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol (Exper. database match) = 89.9 mg/L (20 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 53.216 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 : 1.41E-011 atm-m3/mole (1.43E-006 Pa-m3/mole)

Group Method: 1.62E-016 atm-m3/mole (1.64E-011 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 8.238E-013 atm-m3/mole (8.347E-008 Pa-m3/mole)

VP: 3.85E-012 mm Hg (source: MPBPVP)

WS: 2.41 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.15 (exp database)

Log Kaw used: -9.239 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.389

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5829

Biowin2 (Non-Linear Model) : 0.0417

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5919 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6189 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4772

Biowin6 (MITI Non-Linear Model): 0.0446

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4166

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): 4.39E-009 Pa (3.29E-011 mm Hg)

Log Koa (Koawin est ): 13.389

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

Mackay model : 684

Octanol/air (Koa) model: 6.01

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.998

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.7948 E-12 cm3/molecule-sec

Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.431 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.998 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1591 L/kg (MCI method)

Log Koc: 3.202 (MCI method)

Koc : 42.49 L/kg (Kow method)

Log Koc: 1.628 (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 v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7055 days (HL = 5.076 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.936 (BCF = 863.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.943 (BAF = 877.6)

log Kow used: 4.15 (expkow database)

Volatilization from Water:

Henry LC: 1.41E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.227E+007 hours (3.428E+006 days)

Half-Life from Model Lake : 8.975E+008 hours (3.74E+007 days)

Removal In Wastewater Treatment:

Total removal: 37.35 percent

Total biodegradation: 0.38 percent

Total sludge adsorption: 36.97 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 0.103 4.86 1000

Water 14.7 900 1000

Soil 83.9 1.8e+003 1000

Sediment 1.31 8.1e+003 0

Persistence Time: 1.35e+003 hr

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