SMILES : CCCCCC(=O)OCCC(CCC)S
CHEM : 3-sulfanylhexyl hexanoate
MOL FOR: C12 H24 O2 S1
MOL WT : 232.38
------------------------------ 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) = 4.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 294.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00255 (Modified Grain method)
Subcooled liquid VP: 0.00262 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): 3.077
log Kow used: 4.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1715 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 : 7.97E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.534E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.66 (KowWin est)
Log Kaw used: -2.487 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.147
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9195
Biowin2 (Non-Linear Model) : 0.9964
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1242 (weeks )
Biowin4 (Primary Survey Model) : 4.0105 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7100
Biowin6 (MITI Non-Linear Model): 0.8373
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5731
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): 0.349 Pa (0.00262 mm Hg)
Log Koa (Koawin est ): 7.147
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.59E-006
Octanol/air (Koa) model: 3.44E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00031
Mackay model : 0.000687
Octanol/air (Koa) model: 0.000275
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 65.8718 E-12 cm3/molecule-sec
Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.949 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000498 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1393
Log Koc: 3.144
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 = 1.891 (BCF = 77.74)
log Kow used: 4.66 (estimated)
Volatilization from Water:
Henry LC: 7.97E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 21.25 hours
Half-Life from Model Lake : 267 hours (11.12 days)
Removal In Wastewater Treatment:
Total removal: 64.85 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 62.96 percent
Total to Air: 1.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.421 3.9 1000
Water 18.7 360 1000
Soil 70.7 720 1000
Sediment 10.2 3.24e+003 0
Persistence Time: 489 hr