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CAS Number: 518-34-3
SMILES : COc1ccc(CC3N(C)CCc4c3c(Oc5c(OC)cc6c(C(C7)N(C)CC6)c5)c(OC)c(OC)c4)cc1O
c2ccc7cc2
CHEM : Tetrandrine
MOL FOR: C38 H42 N2 O6
MOL WT : 622.77
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 7.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 718.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 314.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.66E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 6.21E-014 (Modified Grain method)
MP (exp database): 217.5 deg C
Subcooled liquid VP: 5.27E-014 mm Hg (25 deg C, Mod-Grain method)
: 7.03E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.356e-005
log Kow used: 7.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0565e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.17E-019 atm-m3/mole (1.18E-014 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: 2.816E-011 atm-m3/mole (2.853E-006 Pa-m3/mole)
VP: 4.66E-016 mm Hg (source: MPBPVP)
WS: 1.36E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.99 (KowWin est)
Log Kaw used: -17.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.310
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0507
Biowin2 (Non-Linear Model) : 0.9960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.6652 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5618 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2571
Biowin6 (MITI Non-Linear Model): 0.0006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.3383
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): 7.03E-012 Pa (5.27E-014 mm Hg)
Log Koa (Koawin est ): 25.310
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.27E+005
Octanol/air (Koa) model: 5.01E+012
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 = 408.1946 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.866 Min
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 : 4.374E+009 L/kg (MCI method)
Log Koc: 9.641 (MCI method)
Koc : 2.117E+005 L/kg (Kow method)
Log Koc: 5.326 (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 = 3.640 (BCF = 4361 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4227 days (HL = 0.03778 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.212 (BCF = 1.63)
Log BAF Arnot-Gobas method (upper trophic) = 0.213 (BAF = 1.632)
log Kow used: 7.99 (estimated)
Volatilization from Water:
Henry LC: 1.17E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.249E+016 hours (5.203E+014 days)
Half-Life from Model Lake : 1.362E+017 hours (5.676E+015 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 2.78e-007 0.629 1000
Water 0.548 4.32e+003 1000
Soil 52.1 8.64e+003 1000
Sediment 47.4 3.89e+004 0
Persistence Time: 1.51e+004 hr