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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:
Imidazoles
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