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CAS Num: 002253-73-8
SMILES : S=C=NC(C)C
CHEM :
MOL FOR: C4 H7 N1 S1
MOL WT : 101.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 123.76 (Adapted Stein & Brown method)
Melting Pt (deg C): -49.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 13.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.76E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1508
log Kow used: 2.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2843.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.48E-003 atm-m3/mole (5.55E+002 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: 1.165E-003 atm-m3/mole (1.181E+002 Pa-m3/mole)
VP: 13.2 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: 2.21 (KowWin est)
Log Kaw used: -0.650 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.860
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6994
Biowin2 (Non-Linear Model) : 0.8281
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9756 (weeks )
Biowin4 (Primary Survey Model) : 3.7018 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3613
Biowin6 (MITI Non-Linear Model): 0.3880
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5111
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): 1.64E+003 Pa (12.3 mm Hg)
Log Koa (Koawin est ): 2.860
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.83E-009
Octanol/air (Koa) model: 1.78E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.61E-008
Mackay model : 1.46E-007
Octanol/air (Koa) model: 1.42E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.2746 E-12 cm3/molecule-sec
Half-Life = 4.702 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 56.429 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.06E-007 (Junge-Pankow, Mackay avg)
1.42E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.77 L/kg (MCI method)
Log Koc: 1.474 (MCI method)
Koc : 280.5 L/kg (Kow method)
Log Koc: 2.448 (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 = 1.124 (BCF = 13.31 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8187 days (HL = 0.1518 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.113 (BCF = 12.97)
Log BAF Arnot-Gobas method (upper trophic) = 1.113 (BAF = 12.97)
log Kow used: 2.21 (estimated)
Volatilization from Water:
Henry LC: 0.00548 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.134 hours
Half-Life from Model Lake : 96.71 hours (4.03 days)
Removal In Wastewater Treatment:
Total removal: 68.69 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 1.19 percent
Total to Air: 67.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 38.6 113 1000
Water 49.5 360 1000
Soil 11.7 720 1000
Sediment 0.152 3.24e+003 0
Persistence Time: 128 hr