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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