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CAS Number: 57-24-9
SMILES : O=C(N(c(c(C1(C(N(C2)CC(C3C4C5OC6)=C6)C3)C2)ccc7)c7)C14)C5
CHEM : Strychnidin-10-one
MOL FOR: C21 H22 N2 O2
MOL WT : 334.42
------------------------------ 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) = 1.85
Log Kow (Exper. database match) = 1.93
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 466.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.35E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.14E-008 (Modified Grain method)
MP (exp database): 287 deg C
Subcooled liquid VP: 1.89E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.52E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 172.8
log Kow used: 1.93 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 160 mg/L (25 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 236.92 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Ethers
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.96E-014 atm-m3/mole (6.04E-009 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: 5.984E-013 atm-m3/mole (6.063E-008 Pa-m3/mole)
VP: 2.35E-010 mm Hg (source: MPBPVP)
WS: 173 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.93 (exp database)
Log Kaw used: -11.613 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.543
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0619
Biowin2 (Non-Linear Model) : 0.0016
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9303 (months )
Biowin4 (Primary Survey Model) : 3.1195 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0478
Biowin6 (MITI Non-Linear Model): 0.0040
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.3762
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): 2.52E-005 Pa (1.89E-007 mm Hg)
Log Koa (Koawin est ): 13.543
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.119
Octanol/air (Koa) model: 8.57
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.811
Mackay model : 0.905
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 220.6797 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.582 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.858 (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 : 5403 L/kg (MCI method)
Log Koc: 3.733 (MCI method)
Koc : 61.59 L/kg (Kow method)
Log Koc: 1.789 (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 = 0.940 (BCF = 8.718 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1161 days (HL = 0.7654 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.977 (BCF = 9.476)
Log BAF Arnot-Gobas method (upper trophic) = 0.977 (BAF = 9.476)
log Kow used: 1.93 (expkow database)
Volatilization from Water:
Henry LC: 5.96E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.796E+010 hours (7.485E+008 days)
Half-Life from Model Lake : 1.96E+011 hours (8.166E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.19 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.09 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 2.12e-005 0.413 1000
Water 8.34 1.44e+003 1000
Soil 88.3 2.88e+003 1000
Sediment 3.35 1.3e+004 0
Persistence Time: 2.95e+003 hr