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CAS Number: 60034-28-8
SMILES : O=C(N=C=S)C=CC
CHEM :
MOL FOR: C5 H5 N1 O1 S1
MOL WT : 127.16
------------------------------ 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) = 0.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 237.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0312 (Modified Grain method)
VP (Pa, 25 deg C) : 4.16 (Modified Grain method)
Subcooled liquid VP: 0.0505 mm Hg (25 deg C, Mod-Grain method)
: 6.74 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.967e+004
log Kow used: 0.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6083 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiocyanates
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.79E-006 atm-m3/mole (3.84E-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: 2.654E-007 atm-m3/mole (2.689E-002 Pa-m3/mole)
VP: 0.0312 mm Hg (source: MPBPVP)
WS: 1.97E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.80 (KowWin est)
Log Kaw used: -3.810 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.610
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6870
Biowin2 (Non-Linear Model) : 0.7691
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9182 (weeks )
Biowin4 (Primary Survey Model) : 3.6643 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3466
Biowin6 (MITI Non-Linear Model): 0.2556
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6095
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): 6.73 Pa (0.0505 mm Hg)
Log Koa (Koawin est ): 4.610
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.46E-007
Octanol/air (Koa) model: 1E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.61E-005
Mackay model : 3.56E-005
Octanol/air (Koa) model: 8E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.8760 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 22.5360 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 6.458 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 5.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
2.59E-005 (Junge-Pankow, Mackay avg)
8E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 103.5 L/kg (MCI method)
Log Koc: 2.015 (MCI method)
Koc : 46.56 L/kg (Kow method)
Log Koc: 1.668 (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) = -1.1754 days (HL = 0.06678 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.138 (BCF = 1.373)
Log BAF Arnot-Gobas method (upper trophic) = 0.138 (BAF = 1.373)
log Kow used: 0.80 (estimated)
Volatilization from Water:
Henry LC: 3.79E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 175.4 hours (7.306 days)
Half-Life from Model Lake : 2007 hours (83.64 days)
Removal In Wastewater Treatment:
Total removal: 2.08 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.99 10.2 1000
Water 27.9 360 1000
Soil 71 720 1000
Sediment 0.167 3.24e+003 0
Persistence Time: 440 hr