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CAS Num: 041981-72-0
SMILES : s(c(c1C)C)c(n1)CCC
CHEM : THIAZOLE, 4,5-DIMETHYL-2-PROPYL-
MOL FOR: C8 H13 N1 S1
MOL WT : 155.26
------------------------------ 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) = 3.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 228.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0541 (Modified Grain method)
VP (Pa, 25 deg C) : 7.22 (Modified Grain method)
Subcooled liquid VP: 0.078 mm Hg (25 deg C, Mod-Grain method)
: 10.4 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 58.58
log Kow used: 3.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 108.33 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.08E-006 atm-m3/mole (9.20E-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: 1.887E-004 atm-m3/mole (1.912E+001 Pa-m3/mole)
VP: 0.0541 mm Hg (source: MPBPVP)
WS: 58.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.62 (KowWin est)
Log Kaw used: -3.430 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.050
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8376
Biowin2 (Non-Linear Model) : 0.9266
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6315 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4181 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3273
Biowin6 (MITI Non-Linear Model): 0.2655
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0828
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): 10.4 Pa (0.078 mm Hg)
Log Koa (Koawin est ): 7.050
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.88E-007
Octanol/air (Koa) model: 2.75E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.04E-005
Mackay model : 2.31E-005
Octanol/air (Koa) model: 0.00022
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.1369 E-12 cm3/molecule-sec
Half-Life = 2.585 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 31.026 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.67E-005 (Junge-Pankow, Mackay avg)
0.00022 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1172 L/kg (MCI method)
Log Koc: 3.069 (MCI method)
Koc : 1385 L/kg (Kow method)
Log Koc: 3.141 (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 = 2.054 (BCF = 113.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9717 days (HL = 0.1067 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.616 (BCF = 41.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.616 (BAF = 41.34)
log Kow used: 3.62 (estimated)
Volatilization from Water:
Henry LC: 9.08E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 81.62 hours (3.401 days)
Half-Life from Model Lake : 994.8 hours (41.45 days)
Removal In Wastewater Treatment:
Total removal: 16.45 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 15.82 percent
Total to Air: 0.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.51 62 1000
Water 17.5 900 1000
Soil 79.8 1.8e+003 1000
Sediment 1.15 8.1e+003 0
Persistence Time: 1.07e+003 hr