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CAS Number: 164524-93-0
SMILES : CC(=O)C1=CSCCN1
CHEM : 1-(3,4-dihydro-2H-1,4-thiazin-5-yl)ethanone
MOL FOR: C6 H9 N1 O1 S1
MOL WT : 143.20
------------------------------ 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) = 0.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 245.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0172 (Modified Grain method)
VP (Pa, 25 deg C) : 2.29 (Modified Grain method)
Subcooled liquid VP: 0.0343 mm Hg (25 deg C, Mod-Grain method)
: 4.57 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.612e+005
log Kow used: 0.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.1112e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Ketones
Vinyl/Allyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.88E-009 atm-m3/mole (3.93E-004 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: 8.972E-009 atm-m3/mole (9.091E-004 Pa-m3/mole)
VP: 0.0172 mm Hg (source: MPBPVP)
WS: 3.61E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.42 (KowWin est)
Log Kaw used: -6.800 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.220
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8400
Biowin2 (Non-Linear Model) : 0.8365
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8847 (weeks )
Biowin4 (Primary Survey Model) : 3.6622 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4832
Biowin6 (MITI Non-Linear Model): 0.3685
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2284
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): 4.57 Pa (0.0343 mm Hg)
Log Koa (Koawin est ): 7.220
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.56E-007
Octanol/air (Koa) model: 4.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.37E-005
Mackay model : 5.25E-005
Octanol/air (Koa) model: 0.000326
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.3728 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.977 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.472500 E-17 cm3/molecule-sec
Half-Life = 2.425 Days (at 7E11 mol/cm3)
Half-Life = 58.209 Hrs
Fraction sorbed to airborne particulates (phi):
3.81E-005 (Junge-Pankow, Mackay avg)
0.000326 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.47 L/kg (MCI method)
Log Koc: 1.289 (MCI method)
Koc : 20.39 L/kg (Kow method)
Log Koc: 1.309 (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) = -1.0117 days (HL = 0.09733 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.048 (BCF = 1.116)
Log BAF Arnot-Gobas method (upper trophic) = 0.048 (BAF = 1.116)
log Kow used: 0.42 (estimated)
Volatilization from Water:
Henry LC: 3.88E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.806E+005 hours (7524 days)
Half-Life from Model Lake : 1.97E+006 hours (8.208E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0581 1.89 1000
Water 29.1 360 1000
Soil 70.8 720 1000
Sediment 0.077 3.24e+003 0
Persistence Time: 571 hr