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CAS Number: 146-48-5
SMILES : COC(=O)C4C(O)CCC5CN3CCc1c(nc2ccccc12)C3CC45
CHEM : Yohimban-16.alpha.-carboxylic acid, 17.alpha.-hydroxy-, methyl ester
MOL FOR: C21 H26 N2 O3
MOL WT : 354.45
------------------------------ 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) = 2.11
Log Kow (Exper. database match) = 2.54
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 2.73
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 2.54
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 501.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 213.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.5E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1E-010 (Modified Grain method)
MP (exp database): 241 deg C
Subcooled liquid VP: 1.63E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.17E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 401.8
log Kow used: 2.54 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 248.75 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Esters
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.90E-017 atm-m3/mole (2.94E-012 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: 8.705E-016 atm-m3/mole (8.821E-011 Pa-m3/mole)
VP: 7.5E-013 mm Hg (source: MPBPVP)
WS: 402 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.54 (exp database)
Log Kaw used: -14.926 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.466
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7611
Biowin2 (Non-Linear Model) : 0.8216
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3864 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3382 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1939
Biowin6 (MITI Non-Linear Model): 0.0220
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9264
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): 2.17E-008 Pa (1.63E-010 mm Hg)
Log Koa (Koawin est ): 17.466
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 138
Octanol/air (Koa) model: 7.18E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 273.7079 E-12 cm3/molecule-sec
Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.136 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8935 L/kg (MCI method)
Log Koc: 3.951 (MCI method)
Koc : 61.33 L/kg (Kow method)
Log Koc: 1.788 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec
Kb Half-Life at pH 8: 1.813 years
Kb Half-Life at pH 7: 18.126 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.343 (BCF = 22.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4122 days (HL = 0.003871 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.571 (BCF = 3.728)
Log BAF Arnot-Gobas method (upper trophic) = 0.571 (BAF = 3.728)
log Kow used: 2.54 (expkow database)
Volatilization from Water:
Henry LC: 2.9E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.801E+013 hours (1.584E+012 days)
Half-Life from Model Lake : 4.147E+014 hours (1.728E+013 days)
Removal In Wastewater Treatment:
Total removal: 3.21 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.11 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 3.33e-006 0.938 1000
Water 10.4 900 1000
Soil 84.2 1.8e+003 1000
Sediment 5.38 8.1e+003 0
Persistence Time: 1.95e+003 hr