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CAS Number: 33332-28-4
SMILES : n1c(CL)cncc1N
CHEM : 2-Chloro-6-amino-pyrazine
MOL FOR: C4 H4 CL1 N3
MOL WT : 129.55
------------------------------ 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) = 0.52
Log Kow (Exper. database match) = 0.95
Exper. Ref: YAMAGAMI,C & TAKAO,N (1991)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 233.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0315 (Modified Grain method)
VP (Pa, 25 deg C) : 4.2 (Modified Grain method)
Subcooled liquid VP: 0.0614 mm Hg (25 deg C, Mod-Grain method)
: 8.18 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.426e+004
log Kow used: 0.95 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.0057e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.82E-008 atm-m3/mole (4.89E-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: 3.765E-007 atm-m3/mole (3.815E-002 Pa-m3/mole)
VP: 0.0315 mm Hg (source: MPBPVP)
WS: 1.43E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.95 (exp database)
Log Kaw used: -5.705 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.655
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2697
Biowin2 (Non-Linear Model) : 0.0599
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5713 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3871 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1916
Biowin6 (MITI Non-Linear Model): 0.0817
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0349
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): 8.19 Pa (0.0614 mm Hg)
Log Koa (Koawin est ): 6.655
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.66E-007
Octanol/air (Koa) model: 1.11E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.32E-005
Mackay model : 2.93E-005
Octanol/air (Koa) model: 8.87E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.9324 E-12 cm3/molecule-sec
Half-Life = 1.197 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.369 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.13E-005 (Junge-Pankow, Mackay avg)
8.87E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.54 L/kg (MCI method)
Log Koc: 1.455 (MCI method)
Koc : 67.2 L/kg (Kow method)
Log Koc: 1.827 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9557 days (HL = 0.1107 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.220 (BCF = 1.658)
Log BAF Arnot-Gobas method (upper trophic) = 0.220 (BAF = 1.658)
log Kow used: 0.95 (expkow database)
Volatilization from Water:
Henry LC: 4.82E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.383E+004 hours (576.1 days)
Half-Life from Model Lake : 1.509E+005 hours (6289 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 0.363 28.7 1000
Water 28.3 900 1000
Soil 71.3 1.8e+003 1000
Sediment 0.0923 8.1e+003 0
Persistence Time: 1.11e+003 hr