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 (v3.20) --------------------------
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) = 5.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
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)
Subcooled liquid VP: 0.000122 mm Hg (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 v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.07E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.590E-006 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 9117
Log Koc: 3.960
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
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
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.201 (BCF = 158.8)
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: 1.787E+004 hours (744.5 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 0.596 20.5 1000
Water 14.7 360 1000
Soil 65.2 720 1000
Sediment 19.5 3.24e+003 0
Persistence Time: 733 hr