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CAS Number: 357-57-3
SMILES : O=C(N(c(c(C1(C(N(C2)CC(C3C4C5OC6)=C6)C3)C2)cc(OC)c7OC)c7)C14)C5
CHEM : Strychnidin-10-one, 2,3-dimethoxy-
MOL FOR: C23 H26 N2 O4
MOL WT : 394.47
------------------------------ 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) = 1.49
Log Kow (Exper. database match) = 0.98
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 513.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.13E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.17E-008 (Modified Grain method)
MP (exp database): 178 deg C
Subcooled liquid VP: 1.22E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.62E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 482.3
log Kow used: 0.98 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3200 mg/L (15 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 61.88 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Ethers
Amides
Vinyl/Allyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.09E-016 atm-m3/mole (2.11E-011 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: 3.368E-013 atm-m3/mole (3.413E-008 Pa-m3/mole)
VP: 3.13E-010 mm Hg (source: MPBPVP)
WS: 482 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.98 (exp database)
Log Kaw used: -14.068 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.048
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2972
Biowin2 (Non-Linear Model) : 0.0584
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6814 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1871 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2440
Biowin6 (MITI Non-Linear Model): 0.0082
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9885
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-006 Pa (1.22E-008 mm Hg)
Log Koa (Koawin est ): 15.048
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84
Octanol/air (Koa) model: 274
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.985
Mackay model : 0.993
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 349.5452 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.032 Min
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):
0.989 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2263 L/kg (MCI method)
Log Koc: 3.355 (MCI method)
Koc : 23.76 L/kg (Kow method)
Log Koc: 1.376 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7434 days (HL = 0.1805 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.250 (BCF = 1.78)
Log BAF Arnot-Gobas method (upper trophic) = 0.250 (BAF = 1.78)
log Kow used: 0.98 (expkow database)
Volatilization from Water:
Henry LC: 2.09E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.564E+012 hours (2.318E+011 days)
Half-Life from Model Lake : 6.07E+013 hours (2.529E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 1.29e-008 0.342 1000
Water 4.36 4.32e+003 1000
Soil 94.7 8.64e+003 1000
Sediment 0.931 3.89e+004 0
Persistence Time: 7.88e+003 hr