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CAS Number: 163266-17-9
SMILES : Cc1ncsc1CCOC(=O)CCCCCCC
CHEM : 2-(4-methyl-1,3-thiazol-5-yl)ethyl octanoate
MOL FOR: C14 H23 N1 O2 S1
MOL WT : 269.40
------------------------------ 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) = 5.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 351.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 120.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.37E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00183 (Modified Grain method)
Subcooled liquid VP: 0.000122 mm Hg (25 deg C, Mod-Grain method)
: 0.0162 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.8687
log Kow used: 5.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4227 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.07E-008 atm-m3/mole (8.18E-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: 5.590E-006 atm-m3/mole (5.664E-001 Pa-m3/mole)
VP: 1.37E-005 mm Hg (source: MPBPVP)
WS: 0.869 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.07 (KowWin est)
Log Kaw used: -5.482 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.552
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0112
Biowin2 (Non-Linear Model) : 0.9981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8927 (weeks )
Biowin4 (Primary Survey Model) : 3.8200 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5947
Biowin6 (MITI Non-Linear Model): 0.6279
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2036
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0163 Pa (0.000122 mm Hg)
Log Koa (Koawin est ): 10.552
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000184
Octanol/air (Koa) model: 0.00875
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00662
Mackay model : 0.0145
Octanol/air (Koa) model: 0.412
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.5382 E-12 cm3/molecule-sec
Half-Life = 0.853 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.237 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0106 (Junge-Pankow, Mackay avg)
0.412 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7196 L/kg (MCI method)
Log Koc: 3.857 (MCI method)
Koc : 4612 L/kg (Kow method)
Log Koc: 3.664 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.727E-002 L/mol-sec
Kb Half-Life at pH 8: 103.820 days
Kb Half-Life at pH 7: 2.842 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.635 (BCF = 43.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2249 days (HL = 0.05958 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.410 (BCF = 25.68)
Log BAF Arnot-Gobas method (upper trophic) = 1.410 (BAF = 25.68)
log Kow used: 5.07 (estimated)
Volatilization from Water:
Henry LC: 8.07E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.191E+004 hours (496.2 days)
Half-Life from Model Lake : 1.301E+005 hours (5419 days)
Removal In Wastewater Treatment:
Total removal: 79.80 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 79.11 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 0.7 20.5 1000
Water 18.8 360 1000
Soil 76.4 720 1000
Sediment 4.07 3.24e+003 0
Persistence Time: 624 hr