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CAS Number: 136954-20-6
SMILES : CCCC(CCOC(=O)C)S
CHEM : 3-sulfanylhexyl acetate
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) = 2.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 227.13 (Adapted Stein & Brown method)
Melting Pt (deg C): -5.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0907 (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): 284.5
log Kow used: 2.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 231.65 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 : 2.57E-005 atm-m3/mole (2.60E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.395E-005 atm-m3/mole (7.493E+000 Pa-m3/mole)
VP: 0.0907 mm Hg (source: MPBPVP)
WS: 285 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.70 (KowWin est)
Log Kaw used: -2.979 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.679
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) : 0.6793
Biowin6 (MITI Non-Linear Model): 0.8235
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7869
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): 11.4 Pa (0.0852 mm Hg)
Log Koa (Koawin est ): 5.679
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.64E-007
Octanol/air (Koa) model: 1.17E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.54E-006
Mackay model : 2.11E-005
Octanol/air (Koa) model: 9.38E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.4157 E-12 cm3/molecule-sec
Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.090 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.53E-005 (Junge-Pankow, Mackay avg)
9.38E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 98.81 L/kg (MCI method)
Log Koc: 1.995 (MCI method)
Koc : 225.4 L/kg (Kow method)
Log Koc: 2.353 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.448 (BCF = 28.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5244 days (HL = 0.02989 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.990 (BCF = 9.778)
Log BAF Arnot-Gobas method (upper trophic) = 0.990 (BAF = 9.778)
log Kow used: 2.70 (estimated)
Volatilization from Water:
Henry LC: 2.57E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 31.6 hours (1.317 days)
Half-Life from Model Lake : 456.1 hours (19 days)
Removal In Wastewater Treatment:
Total removal: 5.14 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.67 percent
Total to Air: 1.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.514 4.18 1000
Water 27.5 360 1000
Soil 71.8 720 1000
Sediment 0.159 3.24e+003 0
Persistence Time: 417 hr