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CAS Number: 556-64-9
SMILES : C(#N)SC
CHEM : Thiocyanic acid, methyl ester
MOL FOR: C2 H3 N1 S1
MOL WT : 73.11
------------------------------ 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) = 0.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 139.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -46.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.78 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.17E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -5 deg C
BP (exp database): 132.9 deg C
VP (exp database): 1.21E+01 mm Hg (1.61E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.22e+004
log Kow used: 0.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40474 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.38E-005 atm-m3/mole (4.44E+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: 2.623E-005 atm-m3/mole (2.658E+000 Pa-m3/mole)
VP: 8.78 mm Hg (source: MPBPVP)
WS: 3.22E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.73 (KowWin est)
Log Kaw used: -2.747 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.477
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7127
Biowin2 (Non-Linear Model) : 0.8777
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0376 (weeks )
Biowin4 (Primary Survey Model) : 3.7423 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4950
Biowin6 (MITI Non-Linear Model): 0.6069
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7565
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): 1.61E+003 Pa (12.1 mm Hg)
Log Koa (Koawin est ): 3.477
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.86E-009
Octanol/air (Koa) model: 7.36E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.72E-008
Mackay model : 1.49E-007
Octanol/air (Koa) model: 5.89E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.0608 E-12 cm3/molecule-sec
Half-Life = 10.083 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.08E-007 (Junge-Pankow, Mackay avg)
5.89E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.511 L/kg (MCI method)
Log Koc: 0.930 (MCI method)
Koc : 52.61 L/kg (Kow method)
Log Koc: 1.721 (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) = -1.2564 days (HL = 0.05541 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.107 (BCF = 1.279)
Log BAF Arnot-Gobas method (upper trophic) = 0.107 (BAF = 1.279)
log Kow used: 0.73 (estimated)
Volatilization from Water:
Henry LC: 4.38E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 12.3 hours
Half-Life from Model Lake : 205.9 hours (8.579 days)
Removal In Wastewater Treatment:
Total removal: 4.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.74 percent
Total to Air: 2.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.1 242 1000
Water 38.5 360 1000
Soil 51.3 720 1000
Sediment 0.0842 3.24e+003 0
Persistence Time: 342 hr