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CAS Num: 017626-75-4
SMILES : n(c(sc1)CCC)c1
CHEM : Thiazole, 2-propyl-
MOL FOR: C6 H9 N1 S1
MOL WT : 127.21
------------------------------ 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) = 2.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 189.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.489 (Modified Grain method)
VP (Pa, 25 deg C) : 65.2 (Modified Grain method)
Subcooled liquid VP: 0.54 mm Hg (25 deg C, Mod-Grain method)
: 72 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 661.1
log Kow used: 2.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 997.55 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.45E-006 atm-m3/mole (7.55E-001 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: 1.238E-004 atm-m3/mole (1.254E+001 Pa-m3/mole)
VP: 0.489 mm Hg (source: MPBPVP)
WS: 661 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.52 (KowWin est)
Log Kaw used: -3.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.036
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7417
Biowin2 (Non-Linear Model) : 0.8556
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8432 (weeks )
Biowin4 (Primary Survey Model) : 3.5957 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3443
Biowin6 (MITI Non-Linear Model): 0.3585
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4699
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): 72 Pa (0.54 mm Hg)
Log Koa (Koawin est ): 6.036
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.17E-008
Octanol/air (Koa) model: 2.67E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.5E-006
Mackay model : 3.33E-006
Octanol/air (Koa) model: 2.13E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.9437 E-12 cm3/molecule-sec
Half-Life = 1.800 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.595 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.42E-006 (Junge-Pankow, Mackay avg)
2.13E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 446.1 L/kg (MCI method)
Log Koc: 2.649 (MCI method)
Koc : 153.7 L/kg (Kow method)
Log Koc: 2.187 (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 = 1.331 (BCF = 21.45 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8852 days (HL = 0.1303 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.308 (BCF = 20.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.308 (BAF = 20.34)
log Kow used: 2.52 (estimated)
Volatilization from Water:
Henry LC: 7.45E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 89.79 hours (3.741 days)
Half-Life from Model Lake : 1074 hours (44.75 days)
Removal In Wastewater Treatment:
Total removal: 3.56 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.04 percent
Total to Air: 0.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.72 43.2 1000
Water 24.6 360 1000
Soil 72.3 720 1000
Sediment 0.44 3.24e+003 0
Persistence Time: 471 hr