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CAS Number: 476-32-4
SMILES : O(CO1)c(cc(c2CC3O)C(N(Cc4c(OC5)c6O5)C)C3c4cc6)c1c2
CHEM : CHELIDONINE
MOL FOR: C20 H19 N1 O5
MOL WT : 353.38
------------------------------ 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) = 2.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 486.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 206.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.62E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.82E-009 (Modified Grain method)
MP (exp database): 135.5 deg C
Subcooled liquid VP: 4.67E-010 mm Hg (25 deg C, Mod-Grain method)
: 6.23E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 196.4
log Kow used: 2.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4185 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.70E-018 atm-m3/mole (3.74E-013 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: 8.570E-014 atm-m3/mole (8.684E-009 Pa-m3/mole)
VP: 3.62E-011 mm Hg (source: MPBPVP)
WS: 196 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.91 (KowWin est)
Log Kaw used: -15.820 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.730
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1698
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9412 (months )
Biowin4 (Primary Survey Model) : 3.3508 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4723
Biowin6 (MITI Non-Linear Model): 0.2495
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2332
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): 6.23E-008 Pa (4.67E-010 mm Hg)
Log Koa (Koawin est ): 18.730
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 48.2
Octanol/air (Koa) model: 1.32E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 228.2570 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.562 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 8088 L/kg (MCI method)
Log Koc: 3.908 (MCI method)
Koc : 147.8 L/kg (Kow method)
Log Koc: 2.170 (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 = 1.588 (BCF = 38.73 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6904 days (HL = 0.00204 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.631 (BCF = 4.279)
Log BAF Arnot-Gobas method (upper trophic) = 0.631 (BAF = 4.279)
log Kow used: 2.91 (estimated)
Volatilization from Water:
Henry LC: 3.7E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.975E+014 hours (1.239E+013 days)
Half-Life from Model Lake : 3.245E+015 hours (1.352E+014 days)
Removal In Wastewater Treatment:
Total removal: 4.99 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.88 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 6.71e-009 1.12 1000
Water 8.07 1.44e+003 1000
Soil 87 2.88e+003 1000
Sediment 4.93 1.3e+004 0
Persistence Time: 3.01e+003 hr