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CAS Number: 22832-87-7

SMILES : n1(CC(c3c(CL)cc(CL)cc3)OCc2c(CL)cc(CL)cc2)cncc1


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:


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

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