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CAS Number: 852997-30-9
SMILES : CSCCCOC(=O)CS
CHEM : 3-(methylsulfanyl)propyl sulfanylacetate
MOL FOR: C6 H12 O2 S2
MOL WT : 180.28
------------------------------ 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) = 1.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 253.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0225 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3599
log Kow used: 1.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1333.9 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 : 1.17E-007 atm-m3/mole (1.19E-002 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: 1.483E-006 atm-m3/mole (1.503E-001 Pa-m3/mole)
VP: 0.0225 mm Hg (source: MPBPVP)
WS: 3.6E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.39 (KowWin est)
Log Kaw used: -5.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.710
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8359
Biowin2 (Non-Linear Model) : 0.9893
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9410 (weeks )
Biowin4 (Primary Survey Model) : 3.8166 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7176
Biowin6 (MITI Non-Linear Model): 0.8183
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0323
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): 2.96 Pa (0.0222 mm Hg)
Log Koa (Koawin est ): 6.710
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E-006
Octanol/air (Koa) model: 1.26E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.66E-005
Mackay model : 8.11E-005
Octanol/air (Koa) model: 0.000101
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.7312 E-12 cm3/molecule-sec
Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.581 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.88E-005 (Junge-Pankow, Mackay avg)
0.000101 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 64.46 L/kg (MCI method)
Log Koc: 1.809 (MCI method)
Koc : 42.5 L/kg (Kow method)
Log Koc: 1.628 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.347E+000 L/mol-sec
Kb Half-Life at pH 8: 5.956 days
Kb Half-Life at pH 7: 59.564 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.581 (BCF = 3.813 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9922 days (HL = 0.01018 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.186 (BCF = 1.535)
Log BAF Arnot-Gobas method (upper trophic) = 0.186 (BAF = 1.535)
log Kow used: 1.39 (estimated)
Volatilization from Water:
Henry LC: 1.17E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6720 hours (280 days)
Half-Life from Model Lake : 7.343E+004 hours (3059 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.434 5.16 1000
Water 28 360 1000
Soil 71.5 720 1000
Sediment 0.125 3.24e+003 0
Persistence Time: 469 hr