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CAS Number: 129602-03-5
SMILES : COc1cccc2c1c(cn2)CNC(=S)SC
CHEM :
MOL FOR: C12 H14 N2 O1 S2
MOL WT : 266.38
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 421.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 165.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.54E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.14E-005 (Modified Grain method)
Subcooled liquid VP: 2.42E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000322 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1507
log Kow used: 2.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5659.7 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiocarbamate, Di(Substit)
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.18E-011 atm-m3/mole (4.23E-006 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: 1.986E-011 atm-m3/mole (2.013E-006 Pa-m3/mole)
VP: 8.54E-008 mm Hg (source: MPBPVP)
WS: 1.51E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.47 (KowWin est)
Log Kaw used: -8.767 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.237
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8322
Biowin2 (Non-Linear Model) : 0.9230
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5057 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7342 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0494
Biowin6 (MITI Non-Linear Model): 0.0462
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4659
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): 0.000323 Pa (2.42E-006 mm Hg)
Log Koa (Koawin est ): 11.237
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0093
Octanol/air (Koa) model: 0.0424
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.251
Mackay model : 0.427
Octanol/air (Koa) model: 0.772
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 275.2766 E-12 cm3/molecule-sec
Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.976 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.339 (Junge-Pankow, Mackay avg)
0.772 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.623E+004 L/kg (MCI method)
Log Koc: 4.210 (MCI method)
Koc : 3988 L/kg (Kow method)
Log Koc: 3.601 (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 = 1.299 (BCF = 19.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6646 days (HL = 0.02165 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.819 (BCF = 6.585)
Log BAF Arnot-Gobas method (upper trophic) = 0.819 (BAF = 6.585)
log Kow used: 2.47 (estimated)
Volatilization from Water:
Henry LC: 4.18E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.286E+007 hours (9.525E+005 days)
Half-Life from Model Lake : 2.494E+008 hours (1.039E+007 days)
Removal In Wastewater Treatment:
Total removal: 3.01 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.91 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 0.000397 0.933 1000
Water 9.78 900 1000
Soil 81 1.8e+003 1000
Sediment 9.18 8.1e+003 0
Persistence Time: 2.01e+003 hr