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CAS Number: 53833-33-3
SMILES : CCCCc1cscn1
CHEM : 4-butyl-1,3-thiazole
MOL FOR: C7 H11 N1 S1
MOL WT : 141.23
------------------------------ 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) = 3.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 209.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.181 (Modified Grain method)
VP (Pa, 25 deg C) : 24.1 (Modified Grain method)
Subcooled liquid VP: 0.202 mm Hg (25 deg C, Mod-Grain method)
: 27 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 220.9
log Kow used: 3.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 321.62 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.89E-006 atm-m3/mole (1.00E+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: 1.523E-004 atm-m3/mole (1.543E+001 Pa-m3/mole)
VP: 0.181 mm Hg (source: MPBPVP)
WS: 221 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.01 (KowWin est)
Log Kaw used: -3.393 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.403
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8434
Biowin2 (Non-Linear Model) : 0.9684
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1106 (weeks )
Biowin4 (Primary Survey Model) : 3.8445 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3520
Biowin6 (MITI Non-Linear Model): 0.3641
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1781
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): 26.9 Pa (0.202 mm Hg)
Log Koa (Koawin est ): 6.403
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11E-007
Octanol/air (Koa) model: 6.21E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.02E-006
Mackay model : 8.91E-006
Octanol/air (Koa) model: 4.97E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.3568 E-12 cm3/molecule-sec
Half-Life = 1.454 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.447 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.47E-006 (Junge-Pankow, Mackay avg)
4.97E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 813.1 L/kg (MCI method)
Log Koc: 2.910 (MCI method)
Koc : 409.2 L/kg (Kow method)
Log Koc: 2.612 (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 = 1.655 (BCF = 45.22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7119 days (HL = 0.1941 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.660 (BCF = 45.74)
Log BAF Arnot-Gobas method (upper trophic) = 1.660 (BAF = 45.74)
log Kow used: 3.01 (estimated)
Volatilization from Water:
Henry LC: 9.89E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 71.57 hours (2.982 days)
Half-Life from Model Lake : 880.4 hours (36.68 days)
Removal In Wastewater Treatment:
Total removal: 6.29 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.63 percent
Total to Air: 0.53 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.4 34.9 1000
Water 24.1 360 1000
Soil 72.8 720 1000
Sediment 0.711 3.24e+003 0
Persistence Time: 471 hr