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CAS Number: 4621-66-3
SMILES : n(cccc1C(N)=S)c1
CHEM : 3-Pyridinecarbothioamide
MOL FOR: C6 H6 N2 S1
MOL WT : 138.19
------------------------------ 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) = 0.49
Log Kow (Exper. database match) = 0.67
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 256.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00841 (Modified Grain method)
VP (Pa, 25 deg C) : 1.12 (Modified Grain method)
Subcooled liquid VP: 0.0191 mm Hg (25 deg C, Mod-Grain method)
: 2.54 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.324e+005
log Kow used: 0.67 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.13E-010 atm-m3/mole (5.20E-005 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: 6.580E-009 atm-m3/mole (6.667E-004 Pa-m3/mole)
VP: 0.00841 mm Hg (source: MPBPVP)
WS: 2.32E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.67 (exp database)
Log Kaw used: -7.678 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.348
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7373
Biowin2 (Non-Linear Model) : 0.8909
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6254 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8351 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4270
Biowin6 (MITI Non-Linear Model): 0.3642
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5276
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): 2.55 Pa (0.0191 mm Hg)
Log Koa (Koawin est ): 8.348
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18E-006
Octanol/air (Koa) model: 5.47E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.25E-005
Mackay model : 9.42E-005
Octanol/air (Koa) model: 0.00436
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.8152 E-12 cm3/molecule-sec
Half-Life = 0.490 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.884 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.84E-005 (Junge-Pankow, Mackay avg)
0.00436 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 92.38 L/kg (MCI method)
Log Koc: 1.966 (MCI method)
Koc : 59.22 L/kg (Kow method)
Log Koc: 1.772 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1173 days (HL = 0.007633 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.003 (BCF = 1.006)
Log BAF Arnot-Gobas method (upper trophic) = 0.003 (BAF = 1.006)
log Kow used: 0.67 (expkow database)
Volatilization from Water:
Henry LC: 5.13E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.342E+006 hours (5.59E+004 days)
Half-Life from Model Lake : 1.464E+007 hours (6.098E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.00437 11.8 1000
Water 17.7 900 1000
Soil 82.2 1.8e+003 1000
Sediment 0.112 8.1e+003 0
Persistence Time: 1.58e+003 hr