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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

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