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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