SMILES : CCCC(CCOC(=O)CCC)S
CHEM : 3-sulfanylhexyl butanoate
MOL FOR: C10 H20 O2 S1
MOL WT : 204.33
------------------------------ 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) = 3.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 262.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0138 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 29.87
log Kow used: 3.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22.643 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Thiols(mercaptans)
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.52E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.242E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.68 (KowWin est)
Log Kaw used: -2.733 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.413
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8244
Biowin2 (Non-Linear Model) : 0.9850
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8878 (weeks )
Biowin4 (Primary Survey Model) : 3.7819 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6946
Biowin6 (MITI Non-Linear Model): 0.8305
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8389
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): 1.85 Pa (0.0139 mm Hg)
Log Koa (Koawin est ): 6.413
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.62E-006
Octanol/air (Koa) model: 6.35E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.85E-005
Mackay model : 0.000129
Octanol/air (Koa) model: 5.08E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.0457 E-12 cm3/molecule-sec
Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.036 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 9.4E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 409.5
Log Koc: 2.612
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec
Kb Half-Life at pH 8: 150.863 days
Kb Half-Life at pH 7: 4.130 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.134 (BCF = 136.3)
log Kow used: 3.68 (estimated)
Volatilization from Water:
Henry LC: 4.52E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 31.95 hours (1.331 days)
Half-Life from Model Lake : 337.8 hours (14.07 days)
Removal In Wastewater Treatment:
Total removal: 19.60 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.41 percent
Total to Air: 1.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.458 4.07 1000
Water 22.3 360 1000
Soil 75.8 720 1000
Sediment 1.44 3.24e+003 0
Persistence Time: 452 hr