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CAS Num: 042075-45-6
SMILES : CCC(C)C(=O)SC
CHEM : Butanethioic acid, 2-methyl-, S-methyl ester
MOL FOR: C6 H12 O1 S1
MOL WT : 132.22
------------------------------ 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) = 1.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 169.23 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.62 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 216 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3701
log Kow used: 1.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8514.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.46E-004 atm-m3/mole (1.48E+001 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: 7.615E-005 atm-m3/mole (7.716E+000 Pa-m3/mole)
VP: 1.62 mm Hg (source: MPBPVP)
WS: 3.7E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.62 (KowWin est)
Log Kaw used: -2.224 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.844
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6846
Biowin2 (Non-Linear Model) : 0.7561
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9070 (weeks )
Biowin4 (Primary Survey Model) : 3.6570 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3188
Biowin6 (MITI Non-Linear Model): 0.2883
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4575
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 196 Pa (1.47 mm Hg)
Log Koa (Koawin est ): 3.844
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.53E-008
Octanol/air (Koa) model: 1.71E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.53E-007
Mackay model : 1.22E-006
Octanol/air (Koa) model: 1.37E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.6875 E-12 cm3/molecule-sec
Half-Life = 1.391 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.696 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.89E-007 (Junge-Pankow, Mackay avg)
1.37E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.584 L/kg (MCI method)
Log Koc: 0.934 (MCI method)
Koc : 39.07 L/kg (Kow method)
Log Koc: 1.592 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.738 (BCF = 5.472 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8089 days (HL = 0.1553 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.658 (BCF = 4.551)
Log BAF Arnot-Gobas method (upper trophic) = 0.658 (BAF = 4.551)
log Kow used: 1.62 (estimated)
Volatilization from Water:
Henry LC: 0.000146 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.785 hours
Half-Life from Model Lake : 159.5 hours (6.647 days)
Removal In Wastewater Treatment:
Total removal: 8.67 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 percent
Total to Air: 6.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.68 33.4 1000
Water 42.2 360 1000
Soil 50 720 1000
Sediment 0.0926 3.24e+003 0
Persistence Time: 245 hr