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CAS Number: 63450-95-3
SMILES : n(c(c(nc1)CC)CL)c1
CHEM : Pyrazine, 2-chloro-3-ethyl-
MOL FOR: C6 H7 CL1 N2
MOL WT : 142.59
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 201.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.289 (Modified Grain method)
VP (Pa, 25 deg C) : 38.6 (Modified Grain method)
Subcooled liquid VP: 0.302 mm Hg (25 deg C, Mod-Grain method)
: 40.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3357
log Kow used: 1.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4864.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.00E-004 atm-m3/mole (2.03E+001 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: 1.615E-005 atm-m3/mole (1.637E+000 Pa-m3/mole)
VP: 0.289 mm Hg (source: MPBPVP)
WS: 3.36E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.62 (KowWin est)
Log Kaw used: -2.087 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.707
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5519
Biowin2 (Non-Linear Model) : 0.3883
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6026 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4081 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2553
Biowin6 (MITI Non-Linear Model): 0.1578
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0416
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): 40.3 Pa (0.302 mm Hg)
Log Koa (Koawin est ): 3.707
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.45E-008
Octanol/air (Koa) model: 1.25E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.69E-006
Mackay model : 5.96E-006
Octanol/air (Koa) model: 1E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.2984 E-12 cm3/molecule-sec
Half-Life = 8.238 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 98.854 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.33E-006 (Junge-Pankow, Mackay avg)
1E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 185 L/kg (MCI method)
Log Koc: 2.267 (MCI method)
Koc : 165.8 L/kg (Kow method)
Log Koc: 2.220 (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 v3.00):
Log BCF from regression-based method = 0.738 (BCF = 5.469 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4066 days (HL = 0.3921 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.700 (BCF = 5.011)
Log BAF Arnot-Gobas method (upper trophic) = 0.700 (BAF = 5.011)
log Kow used: 1.62 (estimated)
Volatilization from Water:
Henry LC: 0.0002 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.714 hours
Half-Life from Model Lake : 151.6 hours (6.315 days)
Removal In Wastewater Treatment:
Total removal: 10.67 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 8.80 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.87 198 1000
Water 18.1 900 1000
Soil 75.8 1.8e+003 1000
Sediment 0.199 8.1e+003 0
Persistence Time: 712 hr