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CAS Number: 50-55-5
SMILES : O=C(OC(C(OC)C(C(C1CN(C2c(nc(c3ccc4OC)c4)c3C5)C5)C2)C(=O)OC)C1)c(cc(OC
)c(OC)c6OC)c6
CHEM : Yohimban-16-carboxylic acid, 11,17-dimethoxy-18- (3,4,5-trimethoxyben
zoyl)oxy -, methyl ester, (3.beta.,16.beta.,17.al
MOL FOR: C33 H40 N2 O9
MOL WT : 608.69
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 682.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 297.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.18E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.57E-013 (Modified Grain method)
MP (exp database): 264.5 deg C
Subcooled liquid VP: 4.96E-013 mm Hg (25 deg C, Mod-Grain method)
: 6.61E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.084
log Kow used: 3.32 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 73 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.037619 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 : 5.36E-023 atm-m3/mole (5.43E-018 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: 4.535E-016 atm-m3/mole (4.595E-011 Pa-m3/mole)
VP: 1.18E-015 mm Hg (source: MPBPVP)
WS: 2.08 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.32 (KowWin est)
Log Kaw used: -20.659 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.979
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8358
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5637 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.3697 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4055
Biowin6 (MITI Non-Linear Model): 0.0094
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7663
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): 6.61E-011 Pa (4.96E-013 mm Hg)
Log Koa (Koawin est ): 23.979
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.54E+004
Octanol/air (Koa) model: 2.34E+011
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 = 375.0989 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.531 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 : 1.841E+006 L/kg (MCI method)
Log Koc: 6.265 (MCI method)
Koc : 385.6 L/kg (Kow method)
Log Koc: 2.586 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.366E-002 L/mol-sec
Kb Half-Life at pH 8: 183.738 days
Kb Half-Life at pH 7: 5.030 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.860 (BCF = 72.41 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8426 days (HL = 0.001437 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.807 (BCF = 6.415)
Log BAF Arnot-Gobas method (upper trophic) = 0.807 (BAF = 6.415)
log Kow used: 3.32 (estimated)
Volatilization from Water:
Henry LC: 5.36E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.695E+019 hours (1.123E+018 days)
Half-Life from Model Lake : 2.94E+020 hours (1.225E+019 days)
Removal In Wastewater Treatment:
Total removal: 9.54 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.39 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 7.7e-011 0.684 1000
Water 0.71 4.32e+003 1000
Soil 54.2 8.64e+003 1000
Sediment 45 3.89e+004 0
Persistence Time: 1.45e+004 hr