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CAS Number: 160430-64-8

SMILES : CC(=NC(#N))N(C)Cc1cnc(cc1)CL

CHEM :

MOL FOR: C10 H11 CL1 N4

MOL WT : 222.68

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.55

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

Boiling Pt (deg C): 339.97 (Adapted Stein & Brown method)

Melting Pt (deg C): 106.78 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.36E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00581 (Modified Grain method)

MP (exp database): 98.9 deg C

Subcooled liquid VP: 0.000228 mm Hg (25 deg C, Mod-Grain method)

: 0.0304 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 222.6

log Kow used: 2.55 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 4200 mg/L (25 deg C)

Exper. Ref: TOMLIN,C (1997)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13683 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Halopyrdines

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

Bond Method : 6.92E-008 atm-m3/mole (7.01E-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: 5.739E-008 atm-m3/mole (5.815E-003 Pa-m3/mole)

VP: 4.36E-005 mm Hg (source: MPBPVP)

WS: 223 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.55 (KowWin est)

Log Kaw used: -5.548 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.098

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3045

Biowin2 (Non-Linear Model) : 0.0217

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2863 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3424 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0079

Biowin6 (MITI Non-Linear Model): 0.0133

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6221

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): 0.0304 Pa (0.000228 mm Hg)

Log Koa (Koawin est ): 8.098

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

Mackay model : 9.87E-005

Octanol/air (Koa) model: 3.08E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00355

Mackay model : 0.00783

Octanol/air (Koa) model: 0.00245

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 76.4354 E-12 cm3/molecule-sec

Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.679 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00569 (Junge-Pankow, Mackay avg)

0.00245 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 504.5 L/kg (MCI method)

Log Koc: 2.703 (MCI method)

Koc : 689.9 L/kg (Kow method)

Log Koc: 2.839 (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 = 1.347 (BCF = 22.25 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8968 days (HL = 0.1268 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.318 (BCF = 20.8)

Log BAF Arnot-Gobas method (upper trophic) = 1.318 (BAF = 20.8)

log Kow used: 2.55 (estimated)

Volatilization from Water:

Henry LC: 6.92E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.263E+004 hours (526.1 days)

Half-Life from Model Lake : 1.379E+005 hours (5745 days)

Removal In Wastewater Treatment:

Total removal: 3.25 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.14 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 0.116 3.36 1000

Water 17.8 900 1000

Soil 81.6 1.8e+003 1000

Sediment 0.495 8.1e+003 0

Persistence Time: 1.14e+003 hr

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