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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

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