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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

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