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CAS Number: 56-54-2

SMILES : O(c(ccc(nccc1C(O)C(N(CCC2C3C=C)C3)C2)c14)c4)C

CHEM : Cinchonan-9-ol, 6'-methoxy-, (9S)-

MOL FOR: C20 H24 N2 O2

MOL WT : 324.43

------------------------------ 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) = 3.29

Log Kow (Exper. database match) = 3.44

Exper. Ref: HANSCH,C ET AL. (1995)

Log Kow (Exper. database match) = 3.44

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 450.64 (Adapted Stein & Brown method)

Melting Pt (deg C): 189.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.5E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 1.27E-008 (Modified Grain method)

MP (exp database): 195 deg C

Subcooled liquid VP: 5.82E-009 mm Hg (25 deg C, Mod-Grain method)

: 7.76E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 103.6

log Kow used: 3.44 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 140 mg/L (25 deg C)

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

Water Sol (Exper. database match) = 500 mg/L (15 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2451.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines

Benzyl Alcohols

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

Bond Method : 8.58E-016 atm-m3/mole (8.69E-011 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: 3.914E-013 atm-m3/mole (3.966E-008 Pa-m3/mole)

VP: 9.5E-011 mm Hg (source: MPBPVP)

WS: 104 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.44 (exp database)

Log Kaw used: -13.455 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.895

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6785

Biowin2 (Non-Linear Model) : 0.3882

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3293 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2982 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1851

Biowin6 (MITI Non-Linear Model): 0.0213

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0339

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): 7.76E-007 Pa (5.82E-009 mm Hg)

Log Koa (Koawin est ): 16.895

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

Mackay model : 3.87

Octanol/air (Koa) model: 1.93E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.993

Mackay model : 0.997

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 160.1943 E-12 cm3/molecule-sec

Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.801 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

0.995 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.168E+004 L/kg (MCI method)

Log Koc: 4.067 (MCI method)

Koc : 255.3 L/kg (Kow method)

Log Koc: 2.407 (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 = 1.681 (BCF = 47.99 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9002 days (HL = 0.1258 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.653 (BCF = 44.98)

Log BAF Arnot-Gobas method (upper trophic) = 1.653 (BAF = 44.98)

log Kow used: 3.44 (expkow database)

Volatilization from Water:

Henry LC: 8.58E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.229E+012 hours (5.121E+010 days)

Half-Life from Model Lake : 1.341E+013 hours (5.587E+011 days)

Removal In Wastewater Treatment:

Total removal: 11.74 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 11.56 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 1.33e-006 1.5 1000

Water 10.1 900 1000

Soil 83 1.8e+003 1000

Sediment 6.85 8.1e+003 0

Persistence Time: 1.98e+003 hr

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