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CAS Number: 84625-61-6
SMILES : O=C1N(c4ccc(cc4)N2CCN(c5ccc(cc5)OCC6(COC(O6)(Cn7ncnc7)c3c(cc(cc3)CL)C
L))CC2)C=NN1C(CC)C
CHEM : Itraconazole
MOL FOR: C35 H38 CL2 N8 O4
MOL WT : 705.65
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 6.16
Log Kow (Exper. database match) = 5.66
Exper. Ref: HTTP://WWW.RXLIST.COM
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 814.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.6E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 3.47E-018 (Modified Grain method)
Subcooled liquid VP: 1.33E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.78E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0004719
log Kow used: 5.66 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.5464e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Hydrazines
Triazoles (Non-Fused)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-022 atm-m3/mole (1.28E-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: 5.116E-017 atm-m3/mole (5.183E-012 Pa-m3/mole)
VP: 2.6E-020 mm Hg (source: MPBPVP)
WS: 0.000472 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.66 (exp database)
Log Kaw used: -20.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.948
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.1105
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.4294 (recalcitrant)
Biowin4 (Primary Survey Model) : 1.8272 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.9499
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -4.7977
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): 1.77E-014 Pa (1.33E-016 mm Hg)
Log Koa (Koawin est ): 25.948
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.69E+008
Octanol/air (Koa) model: 2.18E+013
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 = 286.3136 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.897 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 : 1.153E+006 L/kg (MCI method)
Log Koc: 6.062 (MCI method)
Koc : 6596 L/kg (Kow method)
Log Koc: 3.819 (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 = 3.401 (BCF = 2520 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7061 days (HL = 0.1967 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.888 (BCF = 77.22)
Log BAF Arnot-Gobas method (upper trophic) = 1.888 (BAF = 77.3)
log Kow used: 5.66 (expkow database)
Volatilization from Water:
Henry LC: 1.26E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.234E+019 hours (5.143E+017 days)
Half-Life from Model Lake : 1.347E+020 hours (5.611E+018 days)
Removal In Wastewater Treatment:
Total removal: 89.99 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.24 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 2.56e-006 0.897 1000
Water 0.805 4.32e+003 1000
Soil 55.5 8.64e+003 1000
Sediment 43.7 3.89e+004 0
Persistence Time: 1.42e+004 hr