SMILES : Cc1ncsc1CCOC(=O)CCCCCCCCC
CHEM : 2-(4-methyl-1,3-thiazol-5-yl)ethyl decanoate
MOL FOR: C16 H27 N1 O2 S1
MOL WT : 297.46
------------------------------ 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) = 6.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 374.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 136.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.58E-006 (Modified Grain method)
Subcooled liquid VP: 3.4E-005 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): 0.08687
log Kow used: 6.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13246 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.42E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.162E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.05 (KowWin est)
Log Kaw used: -5.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.286
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9979
Biowin2 (Non-Linear Model) : 0.9972
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8307 (weeks )
Biowin4 (Primary Survey Model) : 3.7795 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6101
Biowin6 (MITI Non-Linear Model): 0.6393
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2556
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): 0.00453 Pa (3.4E-005 mm Hg)
Log Koa (Koawin est ): 11.286
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000662
Octanol/air (Koa) model: 0.0474
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0233
Mackay model : 0.0503
Octanol/air (Koa) model: 0.791
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.3643 E-12 cm3/molecule-sec
Half-Life = 0.696 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.354 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0368 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3.101E+004
Log Koc: 4.492
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.512E-002 L/mol-sec
Kb Half-Life at pH 8: 228.393 days
Kb Half-Life at pH 7: 6.253 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.457 (BCF = 286.4)
log Kow used: 6.05 (estimated)
Volatilization from Water:
Henry LC: 1.42E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.067E+004 hours (444.7 days)
Half-Life from Model Lake : 7.774E+004 hours (3239 days)
Removal In Wastewater Treatment:
Total removal: 92.36 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.59 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 0.441 16.7 1000
Water 6.77 360 1000
Soil 40.1 720 1000
Sediment 52.7 3.24e+003 0
Persistence Time: 1.07e+003 hr