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CAS Number: 1617-90-9
SMILES : c(ccc1c2CC3)cc1n(c2C(N3CC4)C5(C4)CC)C(C5)(O)C(=O)OC
CHEM : Vincamine
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) = 3.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 467.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.07E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.43E-009 (Modified Grain method)
MP (exp database): 231.5 deg C
Subcooled liquid VP: 1.79E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.38E-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): 61.79
log Kow used: 3.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 105.34 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 : 1.99E-012 atm-m3/mole (2.01E-007 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: 8.076E-014 atm-m3/mole (8.183E-009 Pa-m3/mole)
VP: 1.07E-011 mm Hg (source: MPBPVP)
WS: 61.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.49 (KowWin est)
Log Kaw used: -10.090 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.580
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2345
Biowin2 (Non-Linear Model) : 0.0458
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8022 (months )
Biowin4 (Primary Survey Model) : 2.9019 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1681
Biowin6 (MITI Non-Linear Model): 0.0460
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9390
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): 2.39E-007 Pa (1.79E-009 mm Hg)
Log Koa (Koawin est ): 13.580
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 12.6
Octanol/air (Koa) model: 9.33
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 259.5739 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.668 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7789 L/kg (MCI method)
Log Koc: 3.891 (MCI method)
Koc : 205.6 L/kg (Kow method)
Log Koc: 2.313 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.838E-004 L/mol-sec
Kb Half-Life at pH 8: 77.391 years
Kb Half-Life at pH 7: 773.912 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.971 (BCF = 93.56 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4360 days (HL = 0.003665 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.816 (BCF = 6.539)
Log BAF Arnot-Gobas method (upper trophic) = 0.816 (BAF = 6.539)
log Kow used: 3.49 (estimated)
Volatilization from Water:
Henry LC: 1.99E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.539E+008 hours (2.308E+007 days)
Half-Life from Model Lake : 6.043E+009 hours (2.518E+008 days)
Removal In Wastewater Treatment:
Total removal: 12.81 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.62 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 0.00941 0.989 1000
Water 9.7 1.44e+003 1000
Soil 84.6 2.88e+003 1000
Sediment 5.7 1.3e+004 0
Persistence Time: 2.39e+003 hr