SMILES : CCCC(CCOC(=O)C)SC(=O)C
CHEM : 3-acetylsulfanylhexyl acetate
MOL FOR: C10 H18 O3 S1
MOL WT : 218.31
------------------------------ 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) = 2.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 284.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0028 (Modified Grain method)
Subcooled liquid VP: 0.00441 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): 516.3
log Kow used: 2.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1296.1 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.13E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.558E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.15 (KowWin est)
Log Kaw used: -4.601 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.751
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8178
Biowin2 (Non-Linear Model) : 0.9818
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8569 (weeks )
Biowin4 (Primary Survey Model) : 3.7617 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5546
Biowin6 (MITI Non-Linear Model): 0.5856
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7073
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): 0.588 Pa (0.00441 mm Hg)
Log Koa (Koawin est ): 6.751
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.1E-006
Octanol/air (Koa) model: 1.38E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000184
Mackay model : 0.000408
Octanol/air (Koa) model: 0.000111
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.1581 E-12 cm3/molecule-sec
Half-Life = 0.558 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.700 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000296 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 39.94
Log Koc: 1.601
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec
Kb Half-Life at pH 8: 78.232 days
Kb Half-Life at pH 7: 2.142 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.953 (BCF = 8.965)
log Kow used: 2.15 (estimated)
Volatilization from Water:
Henry LC: 6.13E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2121 hours (88.38 days)
Half-Life from Model Lake : 1.554E+004 hours (647.3 days)
Removal In Wastewater Treatment:
Total removal: 2.44 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.31 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.15 13.4 1000
Water 29.3 360 1000
Soil 69.4 720 1000
Sediment 0.123 3.24e+003 0
Persistence Time: 447 hr