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CAS Number: 6164-47-2
SMILES : c5c2c(cc3c5C(=O)Cc1c(c4c(cc1)OCO4)CN(CL)(CC3)C)OCO2
CHEM : PROTOPINE HYDROCHLORIDE
MOL FOR: C20 H19 CL1 N1 O5
MOL WT : 388.83
------------------------------ 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) = 0.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 651.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 283.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.54E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 6.05E-013 (Modified Grain method)
Subcooled liquid VP: 3.28E-012 mm Hg (25 deg C, Mod-Grain method)
: 4.38E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 197.2
log Kow used: 0.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.014816 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Ketones
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.85E-022 atm-m3/mole (2.89E-017 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: 1.178E-017 atm-m3/mole (1.193E-012 Pa-m3/mole)
VP: 4.54E-015 mm Hg (source: MPBPVP)
WS: 197 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.18 (KowWin est)
Log Kaw used: -19.934 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.114
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2062
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9352 (months )
Biowin4 (Primary Survey Model) : 3.4359 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3701
Biowin6 (MITI Non-Linear Model): 0.1848
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3537
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): 4.37E-010 Pa (3.28E-012 mm Hg)
Log Koa (Koawin est ): 20.114
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.86E+003
Octanol/air (Koa) model: 3.19E+007
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 = 125.3065 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.024 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 : 1.783E+004 L/kg (MCI method)
Log Koc: 4.251 (MCI method)
Koc : 18.48 L/kg (Kow method)
Log Koc: 1.267 (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) = -2.9323 days (HL = 0.001169 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.035 (BCF = 0.9218)
Log BAF Arnot-Gobas method (upper trophic) = -0.035 (BAF = 0.9218)
log Kow used: 0.18 (estimated)
Volatilization from Water:
Henry LC: 2.85E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.051E+018 hours (1.688E+017 days)
Half-Life from Model Lake : 4.419E+019 hours (1.841E+018 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 6.77e-010 2.05 1000
Water 7.34 1.44e+003 1000
Soil 82.7 2.88e+003 1000
Sediment 9.99 1.3e+004 0
Persistence Time: 3.17e+003 hr