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CAS Number: 22832-87-7
SMILES : n1(CC(c3c(CL)cc(CL)cc3)OCc2c(CL)cc(CL)cc2)cncc1
CHEM :
MOL FOR: C18 H14 CL4 N2 O1
MOL WT : 416.14
------------------------------ 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) = 6.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 506.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 215.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.77E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.36E-008 (Modified Grain method)
Subcooled liquid VP: 1.9E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.53E-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): 0.01114
log Kow used: 6.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.023975 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.45E-009 atm-m3/mole (2.48E-004 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: 8.700E-009 atm-m3/mole (8.815E-004 Pa-m3/mole)
VP: 1.77E-010 mm Hg (source: MPBPVP)
WS: 0.0111 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.25 (KowWin est)
Log Kaw used: -6.999 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.249
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5276
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4445 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5763 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4418
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8374
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): 2.53E-006 Pa (1.9E-008 mm Hg)
Log Koa (Koawin est ): 13.249
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18
Octanol/air (Koa) model: 4.36
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.977
Mackay model : 0.99
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.7387 E-12 cm3/molecule-sec
Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.149 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.983 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.548E+005 L/kg (MCI method)
Log Koc: 5.744 (MCI method)
Koc : 6.829E+004 L/kg (Kow method)
Log Koc: 4.834 (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 = 3.792 (BCF = 6192 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5720 days (HL = 37.33 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.870 (BCF = 7410)
Log BAF Arnot-Gobas method (upper trophic) = 5.502 (BAF = 3.175e+005)
log Kow used: 6.25 (estimated)
Volatilization from Water:
Henry LC: 2.45E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.875E+005 hours (2.031E+004 days)
Half-Life from Model Lake : 5.318E+006 hours (2.216E+005 days)
Removal In Wastewater Treatment:
Total removal: 92.97 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.20 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 0.0154 4.3 1000
Water 1.32 4.32e+003 1000
Soil 49.2 8.64e+003 1000
Sediment 49.5 3.89e+004 0
Persistence Time: 1e+004 hr