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CAS Number: 19847-12-2
SMILES : n1ccncc1C(#N)
CHEM : 2-Cyanopyrazine
MOL FOR: C5 H3 N3
MOL WT : 105.10
------------------------------ 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) = 0.04
Log Kow (Exper. database match) = -0.01
Exper. Ref: YAMAGAMI,C ET AL. (1990A)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 210.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.168 (Modified Grain method)
VP (Pa, 25 deg C) : 22.4 (Modified Grain method)
BP (exp database): 87 @ 6 mm Hg deg C
Subcooled liquid VP: 0.201 mm Hg (25 deg C, Mod-Grain method)
: 26.7 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.252e+004
log Kow used: -0.01 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1055e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.82E-008 atm-m3/mole (2.86E-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: 3.716E-007 atm-m3/mole (3.765E-002 Pa-m3/mole)
VP: 0.168 mm Hg (source: MPBPVP)
WS: 6.25E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.01 (exp database)
Log Kaw used: -5.938 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.928
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0045
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8845 (weeks )
Biowin4 (Primary Survey Model) : 3.6309 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4958
Biowin6 (MITI Non-Linear Model): 0.5215
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5498
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): 26.8 Pa (0.201 mm Hg)
Log Koa (Koawin est ): 5.928
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-007
Octanol/air (Koa) model: 2.08E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.04E-006
Mackay model : 8.96E-006
Octanol/air (Koa) model: 1.66E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0406 E-12 cm3/molecule-sec
Half-Life = 263.374 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.5E-006 (Junge-Pankow, Mackay avg)
1.66E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.29 L/kg (MCI method)
Log Koc: 1.385 (MCI method)
Koc : 51.31 L/kg (Kow method)
Log Koc: 1.710 (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) = -0.8563 days (HL = 0.1392 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.008 (BCF = 0.9815)
Log BAF Arnot-Gobas method (upper trophic) = -0.008 (BAF = 0.9815)
log Kow used: -0.01 (expkow database)
Volatilization from Water:
Henry LC: 2.82E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.129E+004 hours (886.9 days)
Half-Life from Model Lake : 2.323E+005 hours (9679 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.522 6.32e+003 1000
Water 26.1 360 1000
Soil 73.3 720 1000
Sediment 0.0742 3.24e+003 0
Persistence Time: 657 hr