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CAS Num: 004845-99-2
SMILES : O=C(N(c(c(C1(C(N(OS(=O)(=O)O)(C2)CC(C3C4C5OC6)=C6)C3)C2)cc(OC)c7OC)c7
)C14)C5
CHEM : Strychnidin-10-one, 2,3-dimethoxy-, sulfate (2:1)
MOL FOR: C23 H27 N2 O8 S1
MOL WT : 491.54
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -4.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 806.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.08E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 8.11E-022 (Modified Grain method)
Subcooled liquid VP: 3.12E-020 mm Hg (25 deg C, Mod-Grain method)
: 4.15E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.088e+005
log Kow used: -4.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5919.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.57E-029 atm-m3/mole (6.66E-024 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: 3.614E-029 atm-m3/mole (3.662E-024 Pa-m3/mole)
VP: 6.08E-024 mm Hg (source: MPBPVP)
WS: 1.09E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -4.03 (KowWin est)
Log Kaw used: -26.571 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.541
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4562
Biowin2 (Non-Linear Model) : 0.1261
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7217 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.3351 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0308
Biowin6 (MITI Non-Linear Model): 0.0015
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3513
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): 4.16E-018 Pa (3.12E-020 mm Hg)
Log Koa (Koawin est ): 22.541
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.21E+011
Octanol/air (Koa) model: 8.53E+009
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 = 343.6852 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.407 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):
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 : 1340 L/kg (MCI method)
Log Koc: 3.127 (MCI method)
Koc : 0.05836 L/kg (Kow method)
Log Koc: -1.234 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7477 days (HL = 0.01788 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -4.03 (estimated)
Volatilization from Water:
Henry LC: 6.57E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.976E+025 hours (8.232E+023 days)
Half-Life from Model Lake : 2.155E+026 hours (8.981E+024 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.07e-008 0.345 1000
Water 4.78 4.32e+003 1000
Soil 94.7 8.64e+003 1000
Sediment 0.541 3.89e+004 0
Persistence Time: 7.6e+003 hr