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CAS Number: 4360-12-7

SMILES : c1ccc2N(C)C3C4CC5C(CC)C(O)N4C(C56)CC3(C6O)c2c1

CHEM : Ajmaline

MOL FOR: C20 H26 N2 O2

MOL WT : 326.44

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 1.88

Log Kow (Exper. database match) = 1.81

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

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

Boiling Pt (deg C): 443.64 (Adapted Stein & Brown method)

Melting Pt (deg C): 186.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.28E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 5.71E-009 (Modified Grain method)

MP (exp database): 206 deg C

Subcooled liquid VP: 3.54E-009 mm Hg (25 deg C, Mod-Grain method)

: 4.71E-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): 2486

log Kow used: 1.81 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 490 mg/L (30 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1363.3 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aliphatic Amines

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

Bond Method : 2.67E-013 atm-m3/mole (2.70E-008 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: 7.395E-015 atm-m3/mole (7.493E-010 Pa-m3/mole)

VP: 4.28E-011 mm Hg (source: MPBPVP)

WS: 2.49E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.81 (exp database)

Log Kaw used: -10.962 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.772

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3151

Biowin2 (Non-Linear Model) : 0.0038

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0760 (months )

Biowin4 (Primary Survey Model) : 2.9062 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1833

Biowin6 (MITI Non-Linear Model): 0.0031

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.8216

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): 4.72E-007 Pa (3.54E-009 mm Hg)

Log Koa (Koawin est ): 12.772

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

Mackay model : 6.36

Octanol/air (Koa) model: 1.45

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.996

Mackay model : 0.998

Octanol/air (Koa) model: 0.991

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 343.0052 E-12 cm3/molecule-sec

Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 22.452 Min

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.997 (Junge-Pankow, Mackay avg)

0.991 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 268.6 L/kg (MCI method)

Log Koc: 2.429 (MCI method)

Koc : 9.394 L/kg (Kow method)

Log Koc: 0.973 (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 = 0.861 (BCF = 7.265 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9994 days (HL = 0.1001 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.763 (BCF = 5.788)

Log BAF Arnot-Gobas method (upper trophic) = 0.763 (BAF = 5.788)

log Kow used: 1.81 (expkow database)

Volatilization from Water:

Henry LC: 2.67E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.962E+009 hours (1.651E+008 days)

Half-Life from Model Lake : 4.322E+010 hours (1.801E+009 days)

Removal In Wastewater Treatment:

Total removal: 2.10 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.01 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 0.000729 0.748 1000

Water 11.9 1.44e+003 1000

Soil 87.9 2.88e+003 1000

Sediment 0.196 1.3e+004 0

Persistence Time: 2.53e+003 hr

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