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CAS Number: 2086-83-1
SMILES : O(CO1)c(cc(c2CC3)c(cc(ccc4OC)c5c4OC)n3(H)c5)c1c2
CHEM : Berberine
MOL FOR: C20 H19 N1 O4
MOL WT : 337.38
------------------------------ 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) = 2.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 481.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 203.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.97E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.63E-007 (Modified Grain method)
MP (exp database): 145 deg C
Subcooled liquid VP: 8.18E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.09E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.623
log Kow used: 2.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0020598 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.23E-018 atm-m3/mole (2.26E-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: 2.293E-010 atm-m3/mole (2.323E-005 Pa-m3/mole)
VP: 4.97E-009 mm Hg (source: MPBPVP)
WS: 9.62 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.08 (KowWin est)
Log Kaw used: -16.040 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.120
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1692
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1463 (months )
Biowin4 (Primary Survey Model) : 3.6009 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5232
Biowin6 (MITI Non-Linear Model): 0.3068
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4546
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): 1.09E-005 Pa (8.18E-008 mm Hg)
Log Koa (Koawin est ): 18.120
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.275
Octanol/air (Koa) model: 3.24E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.909
Mackay model : 0.957
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.8498 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.880 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.933 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.395E+005 L/kg (MCI method)
Log Koc: 5.643 (MCI method)
Koc : 154 L/kg (Kow method)
Log Koc: 2.187 (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) = -1.5173 days (HL = 0.03039 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.737 (BCF = 5.454)
Log BAF Arnot-Gobas method (upper trophic) = 0.737 (BAF = 5.454)
log Kow used: 2.08 (estimated)
Volatilization from Water:
Henry LC: 2.23E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.822E+014 hours (2.009E+013 days)
Half-Life from Model Lake : 5.261E+015 hours (2.192E+014 days)
Removal In Wastewater Treatment:
Total removal: 2.33 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.23 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 2.34e-011 1.76 1000
Water 2.27 1.44e+003 1000
Soil 49.5 2.88e+003 1000
Sediment 48.2 1.3e+004 0
Persistence Time: 5.31e+003 hr