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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

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