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CAS Number: 23593-75-1

SMILES : CLc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4

CHEM : 1H-Imidazole, 1-[(2-chlorophenyl)diphenylmethyl]-

MOL FOR: C22 H17 CL1 N2

MOL WT : 344.85

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 6.26

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 494.52 (Adapted Stein & Brown method)

Melting Pt (deg C): 206.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.13E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 2.83E-007 (Modified Grain method)

MP (exp database): 148 deg C

Subcooled liquid VP: 3.78E-008 mm Hg (25 deg C, Mod-Grain method)

: 5.03E-006 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.02984

log Kow used: 6.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0080386 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.12E-008 atm-m3/mole (3.16E-003 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: 3.239E-008 atm-m3/mole (3.282E-003 Pa-m3/mole)

VP: 2.13E-009 mm Hg (source: MPBPVP)

WS: 0.0298 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 6.26 (KowWin est)

Log Kaw used: -5.894 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.154

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4732

Biowin2 (Non-Linear Model) : 0.1162

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0624 (months )

Biowin4 (Primary Survey Model) : 3.0412 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.1003

Biowin6 (MITI Non-Linear Model): 0.0054

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0864

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): 5.04E-006 Pa (3.78E-008 mm Hg)

Log Koa (Koawin est ): 12.154

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.595

Octanol/air (Koa) model: 0.35

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.956

Mackay model : 0.979

Octanol/air (Koa) model: 0.966

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 46.2370 E-12 cm3/molecule-sec

Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.776 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.967 (Junge-Pankow, Mackay avg)

0.966 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.702E+006 L/kg (MCI method)

Log Koc: 6.432 (MCI method)

Koc : 6.111E+004 L/kg (Kow method)

Log Koc: 4.786 (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 = 3.799 (BCF = 6297 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.6217 days (HL = 41.85 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.899 (BCF = 7919)

Log BAF Arnot-Gobas method (upper trophic) = 5.594 (BAF = 3.927e+005)

log Kow used: 6.26 (estimated)

Volatilization from Water:

Henry LC: 3.12E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.485E+004 hours (1452 days)

Half-Life from Model Lake : 3.803E+005 hours (1.585E+004 days)

Removal In Wastewater Treatment:

Total removal: 92.99 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.22 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 0.04 5.55 1000

Water 1.53 1.44e+003 1000

Soil 33.9 2.88e+003 1000

Sediment 64.5 1.3e+004 0

Persistence Time: 4.86e+003 hr

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