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CAS Number: 764-49-8
SMILES : C(#N)SCC=C
CHEM :
MOL FOR: C4 H5 N1 S1
MOL WT : 99.15
------------------------------ 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) = 1.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 181.56 (Adapted Stein & Brown method)
Melting Pt (deg C): -24.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.4 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 319 (Mean VP of Antoine & Grain methods)
BP (exp database): 161 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5350
log Kow used: 1.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4789 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.76E-005 atm-m3/mole (5.83E+000 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: 5.852E-005 atm-m3/mole (5.930E+000 Pa-m3/mole)
VP: 2.4 mm Hg (source: MPBPVP)
WS: 5.35E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.57 (KowWin est)
Log Kaw used: -2.628 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.198
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7003
Biowin2 (Non-Linear Model) : 0.8321
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9801 (weeks )
Biowin4 (Primary Survey Model) : 3.7047 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4851
Biowin6 (MITI Non-Linear Model): 0.5445
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6415
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): 291 Pa (2.18 mm Hg)
Log Koa (Koawin est ): 4.198
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.03E-008
Octanol/air (Koa) model: 3.87E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.73E-007
Mackay model : 8.26E-007
Octanol/air (Koa) model: 3.1E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.5852 E-12 cm3/molecule-sec
Half-Life = 0.318 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.822 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
5.99E-007 (Junge-Pankow, Mackay avg)
3.1E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.27 L/kg (MCI method)
Log Koc: 1.451 (MCI method)
Koc : 153.3 L/kg (Kow method)
Log Koc: 2.186 (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 = 0.704 (BCF = 5.058 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9876 days (HL = 0.1029 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.589 (BCF = 3.884)
Log BAF Arnot-Gobas method (upper trophic) = 0.589 (BAF = 3.884)
log Kow used: 1.57 (estimated)
Volatilization from Water:
Henry LC: 5.76E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.14 hours
Half-Life from Model Lake : 205 hours (8.541 days)
Removal In Wastewater Treatment:
Total removal: 4.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 2.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.01 5.73 1000
Water 33.8 360 1000
Soil 65.1 720 1000
Sediment 0.102 3.24e+003 0
Persistence Time: 340 hr