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CAS Number: 38521-06-1
SMILES : C1=CN=CC(=S)N1
CHEM : 1H-pyrazine-2-thione
MOL FOR: C4 H4 N2 S1
MOL WT : 112.15
------------------------------ 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) = -0.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 269.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00388 (Modified Grain method)
VP (Pa, 25 deg C) : 0.517 (Modified Grain method)
Subcooled liquid VP: 0.00948 mm Hg (25 deg C, Mod-Grain method)
: 1.26 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.002e+004
log Kow used: -0.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 41304 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-006 atm-m3/mole (1.15E-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: 5.714E-008 atm-m3/mole (5.790E-003 Pa-m3/mole)
VP: 0.00388 mm Hg (source: MPBPVP)
WS: 1E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.33 (KowWin est)
Log Kaw used: -4.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.005
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9043
Biowin2 (Non-Linear Model) : 0.9838
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8971 (weeks )
Biowin4 (Primary Survey Model) : 3.8914 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5299
Biowin6 (MITI Non-Linear Model): 0.5253
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1606
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.26 Pa (0.00948 mm Hg)
Log Koa (Koawin est ): 4.005
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.37E-006
Octanol/air (Koa) model: 2.48E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.57E-005
Mackay model : 0.00019
Octanol/air (Koa) model: 1.99E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.6902 E-12 cm3/molecule-sec
Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.498 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.000138 (Junge-Pankow, Mackay avg)
1.99E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 38.56 L/kg (MCI method)
Log Koc: 1.586 (MCI method)
Koc : 10.5 L/kg (Kow method)
Log Koc: 1.021 (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) = -2.3109 days (HL = 0.004888 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9021)
Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9021)
log Kow used: -0.33 (estimated)
Volatilization from Water:
Henry LC: 1.13E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 549.8 hours (22.91 days)
Half-Life from Model Lake : 6086 hours (253.6 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.337 2.94 1000
Water 32.2 360 1000
Soil 67.3 720 1000
Sediment 0.111 3.24e+003 0
Persistence Time: 413 hr