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CAS Num: 050448-95-8
SMILES : O=C(OCC(CCCC)CC)CCS
CHEM : Propanoic acid, 3-mercapto-, 2-ethylhexyl ester
MOL FOR: C11 H22 O2 S1
MOL WT : 218.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 4.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 278.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0057 (Modified Grain method)
VP (Pa, 25 deg C) : 0.76 (Modified Grain method)
Subcooled liquid VP: 0.00591 mm Hg (25 deg C, Mod-Grain method)
: 0.789 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.606
log Kow used: 4.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.0266 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.00E-005 atm-m3/mole (6.08E+000 Pa-m3/mole)
Group Method: 1.47E-005 atm-m3/mole (1.49E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.705E-004 atm-m3/mole (1.727E+001 Pa-m3/mole)
VP: 0.0057 mm Hg (source: MPBPVP)
WS: 9.61 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.17 (KowWin est)
Log Kaw used: -2.610 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.780
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9262
Biowin2 (Non-Linear Model) : 0.9971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1552 (weeks )
Biowin4 (Primary Survey Model) : 4.0307 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7023
Biowin6 (MITI Non-Linear Model): 0.8339
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5471
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): 0.788 Pa (0.00591 mm Hg)
Log Koa (Koawin est ): 6.780
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.81E-006
Octanol/air (Koa) model: 1.48E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000137
Mackay model : 0.000304
Octanol/air (Koa) model: 0.000118
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.7234 E-12 cm3/molecule-sec
Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.434 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000221 (Junge-Pankow, Mackay avg)
0.000118 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 655.2 L/kg (MCI method)
Log Koc: 2.816 (MCI method)
Koc : 1466 L/kg (Kow method)
Log Koc: 3.166 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.560E-002 L/mol-sec
Kb Half-Life at pH 8: 144.272 days
Kb Half-Life at pH 7: 3.950 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.420 (BCF = 262.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0729 days (HL = 0.08455 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.555 (BCF = 35.9)
Log BAF Arnot-Gobas method (upper trophic) = 1.555 (BAF = 35.9)
log Kow used: 4.17 (estimated)
Volatilization from Water:
Henry LC: 1.47E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 60.36 hours (2.515 days)
Half-Life from Model Lake : 782.4 hours (32.6 days)
Removal In Wastewater Treatment:
Total removal: 38.76 percent
Total biodegradation: 0.38 percent
Total sludge adsorption: 37.88 percent
Total to Air: 0.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.505 4.87 1000
Water 24.3 360 1000
Soil 74.6 720 1000
Sediment 0.599 3.24e+003 0
Persistence Time: 454 hr