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CAS Number: 233665-98-0
SMILES : CCOC(=O)CCCCSC
CHEM : ethyl (5-methylthio)pentanoate
MOL FOR: C8 H16 O2 S1
MOL WT : 176.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 227.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 1.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0905 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 12.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 488.3
log Kow used: 2.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 440.82 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.81E-006 atm-m3/mole (5.89E-001 Pa-m3/mole)
Group Method: 2.08E-006 atm-m3/mole (2.11E-001 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: 4.299E-005 atm-m3/mole (4.356E+000 Pa-m3/mole)
VP: 0.0905 mm Hg (source: MPBPVP)
WS: 488 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.42 (KowWin est)
Log Kaw used: -3.624 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.044
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8378
Biowin2 (Non-Linear Model) : 0.9899
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9498 (weeks )
Biowin4 (Primary Survey Model) : 3.8224 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7794
Biowin6 (MITI Non-Linear Model): 0.8879
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9787
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): 11.3 Pa (0.085 mm Hg)
Log Koa (Koawin est ): 6.044
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.65E-007
Octanol/air (Koa) model: 2.72E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.56E-006
Mackay model : 2.12E-005
Octanol/air (Koa) model: 2.17E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.5655 E-12 cm3/molecule-sec
Half-Life = 0.646 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.748 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.54E-005 (Junge-Pankow, Mackay avg)
2.17E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 117.5 L/kg (MCI method)
Log Koc: 2.070 (MCI method)
Koc : 157.8 L/kg (Kow method)
Log Koc: 2.198 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec
Kb Half-Life at pH 8: 128.021 days
Kb Half-Life at pH 7: 3.505 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.266 (BCF = 18.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3935 days (HL = 0.04042 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.982 (BCF = 9.602)
Log BAF Arnot-Gobas method (upper trophic) = 0.982 (BAF = 9.602)
log Kow used: 2.42 (estimated)
Volatilization from Water:
Henry LC: 2.08E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 375.1 hours (15.63 days)
Half-Life from Model Lake : 4203 hours (175.1 days)
Removal In Wastewater Treatment:
Total removal: 3.00 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.79 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.34 15.5 1000
Water 27.3 360 1000
Soil 71.2 720 1000
Sediment 0.178 3.24e+003 0
Persistence Time: 451 hr