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CAS Number: 65-19-0
SMILES : c(ccc1c2CC3)cc1nc2C(CC(C(C(O)C4)C(=O)OC)C5C4)N3(CL)(H)C5
CHEM : Yohimban-16-alpha-carboxylic acid, 17-alpha-Hydroxy-methyl ester, Hyd
rochloride
MOL FOR: C21 H27 CL1 N2 O3
MOL WT : 390.91
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 665.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 289.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.43E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 1.9E-016 (Modified Grain method)
MP (exp database): 289 dec deg C
Subcooled liquid VP: 1.22E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.62E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 790.3
log Kow used: 0.75 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 7300 mg/L (20 deg C)
Exper. Ref: STEPHEN,H & STEPHEN,T (1963)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.9783 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.83E-024 atm-m3/mole (1.85E-019 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: 9.307E-022 atm-m3/mole (9.430E-017 Pa-m3/mole)
VP: 1.43E-018 mm Hg (source: MPBPVP)
WS: 790 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.75 (KowWin est)
Log Kaw used: -22.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.876
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9490
Biowin2 (Non-Linear Model) : 0.9620
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5606 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5736 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1610
Biowin6 (MITI Non-Linear Model): 0.0229
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2893
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): 1.63E-013 Pa (1.22E-015 mm Hg)
Log Koa (Koawin est ): 22.876
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84E+007
Octanol/air (Koa) model: 1.85E+010
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 = 267.7079 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.767 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 : 1.353E+004 L/kg (MCI method)
Log Koc: 4.131 (MCI method)
Koc : 6.274 L/kg (Kow method)
Log Koc: 0.798 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2715 days (HL = 0.005352 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.001 (BCF = 0.9985)
Log BAF Arnot-Gobas method (upper trophic) = -0.001 (BAF = 0.9985)
log Kow used: 0.75 (estimated)
Volatilization from Water:
Henry LC: 1.83E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.326E+020 hours (2.636E+019 days)
Half-Life from Model Lake : 6.901E+021 hours (2.875E+020 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 1.89e-008 0.959 1000
Water 9.96 900 1000
Soil 82.2 1.8e+003 1000
Sediment 7.8 8.1e+003 0
Persistence Time: 2e+003 hr