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CAS Number: 39800-93-6
SMILES : N1=CCSC1C(CC)C
CHEM : 2-butan-2-yl-2,5-dihydro-1,3-thiazole
MOL FOR: C7 H13 N1 S1
MOL WT : 143.25
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 2.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 191.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.555 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 74 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 229.3
log Kow used: 2.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 162.21 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.32E-002 atm-m3/mole (3.36E+003 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: 4.562E-004 atm-m3/mole (4.623E+001 Pa-m3/mole)
VP: 0.555 mm Hg (source: MPBPVP)
WS: 229 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.98 (KowWin est)
Log Kaw used: 0.133 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.847
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6793
Biowin2 (Non-Linear Model) : 0.7260
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8826 (weeks )
Biowin4 (Primary Survey Model) : 3.6411 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3302
Biowin6 (MITI Non-Linear Model): 0.2204
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4960
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): 67.5 Pa (0.506 mm Hg)
Log Koa (Koawin est ): 2.847
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.45E-008
Octanol/air (Koa) model: 1.73E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.61E-006
Mackay model : 3.56E-006
Octanol/air (Koa) model: 1.38E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.2924 E-12 cm3/molecule-sec
Half-Life = 0.423 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.075 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.58E-006 (Junge-Pankow, Mackay avg)
1.38E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 730.4 L/kg (MCI method)
Log Koc: 2.864 (MCI method)
Koc : 385.4 L/kg (Kow method)
Log Koc: 2.586 (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 v3.01):
Log BCF from regression-based method = 1.636 (BCF = 43.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5425 days (HL = 0.2867 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.735 (BCF = 54.32)
Log BAF Arnot-Gobas method (upper trophic) = 1.735 (BAF = 54.32)
log Kow used: 2.98 (estimated)
Volatilization from Water:
Henry LC: 0.0332 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.242 hours
Half-Life from Model Lake : 113.9 hours (4.746 days)
Removal In Wastewater Treatment:
Total removal: 92.91 percent
Total biodegradation: 0.03 percent
Total sludge adsorption: 2.64 percent
Total to Air: 90.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.85 10.1 1000
Water 54.7 360 1000
Soil 35 720 1000
Sediment 1.48 3.24e+003 0
Persistence Time: 113 hr