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CAS Number: 65277-42-1
SMILES : CC(=O)N(C1)CCN(C1)c(c2)ccc(c2)OCC(CO3)OC3(Cn4cncc4)c5c(CL)cc(CL)cc5
CHEM : Piperazine, 1-acetyl-4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imid
azol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]
MOL FOR: C26 H28 CL2 N4 O4
MOL WT : 531.44
------------------------------ 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) = 4.45
Log Kow (Exper. database match) = 4.35
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 669.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 291.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.41E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 8.55E-012 (Modified Grain method)
MP (exp database): 146 deg C
Subcooled liquid VP: 1.08E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.44E-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): 0.08663
log Kow used: 4.35 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3024 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imidazoles
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.59E-020 atm-m3/mole (5.66E-015 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: 5.174E-013 atm-m3/mole (5.243E-008 Pa-m3/mole)
VP: 6.41E-014 mm Hg (source: MPBPVP)
WS: 0.0866 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.35 (exp database)
Log Kaw used: -17.641 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.991
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6122
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0150 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5719 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2565
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.8244
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): 1.44E-010 Pa (1.08E-012 mm Hg)
Log Koa (Koawin est ): 21.991
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E+004
Octanol/air (Koa) model: 2.4E+009
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 = 236.0391 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.544 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 : 1.814E+004 L/kg (MCI method)
Log Koc: 4.259 (MCI method)
Koc : 3103 L/kg (Kow method)
Log Koc: 3.492 (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 = 2.537 (BCF = 344.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0040 days (HL = 0.9908 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.549 (BCF = 354.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.550 (BAF = 354.6)
log Kow used: 4.35 (expkow database)
Volatilization from Water:
Henry LC: 5.59E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.415E+016 hours (1.006E+015 days)
Half-Life from Model Lake : 2.634E+017 hours (1.098E+016 days)
Removal In Wastewater Treatment:
Total removal: 47.97 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 47.51 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 2.8e-009 1.09 1000
Water 3.41 4.32e+003 1000
Soil 89.2 8.64e+003 1000
Sediment 7.37 3.89e+004 0
Persistence Time: 8.78e+003 hr