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CAS Number: 50746-10-6
SMILES : CC(C)(CCOC(=O))S
CHEM : (3-methyl-3-sulfanylbutyl) formate
MOL FOR: C6 H12 O2 S1
MOL WT : 148.22
------------------------------ 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) = 1.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 181.79 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.885 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 118 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3177
log Kow used: 1.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2064.2 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 : 2.65E-005 atm-m3/mole (2.68E+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: 5.433E-005 atm-m3/mole (5.505E+000 Pa-m3/mole)
VP: 0.885 mm Hg (source: MPBPVP)
WS: 3.18E+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: -2.965 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.585
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6672
Biowin2 (Non-Linear Model) : 0.9630
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7997 (weeks )
Biowin4 (Primary Survey Model) : 3.7094 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7822
Biowin6 (MITI Non-Linear Model): 0.8797
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5665
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): 107 Pa (0.805 mm Hg)
Log Koa (Koawin est ): 4.585
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.8E-008
Octanol/air (Koa) model: 9.44E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.01E-006
Mackay model : 2.24E-006
Octanol/air (Koa) model: 7.55E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.0857 E-12 cm3/molecule-sec
Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.557 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.62E-006 (Junge-Pankow, Mackay avg)
7.55E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 26.28 L/kg (MCI method)
Log Koc: 1.420 (MCI method)
Koc : 56.96 L/kg (Kow method)
Log Koc: 1.756 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.258E+001 L/mol-sec
Kb Half-Life at pH 8: 15.304 hours
Kb Half-Life at pH 7: 6.376 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.738 (BCF = 5.467 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9388 days (HL = 0.01151 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.299 (BCF = 1.993)
Log BAF Arnot-Gobas method (upper trophic) = 0.299 (BAF = 1.993)
log Kow used: 1.62 (estimated)
Volatilization from Water:
Henry LC: 2.65E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 28.14 hours (1.173 days)
Half-Life from Model Lake : 409.1 hours (17.04 days)
Removal In Wastewater Treatment:
Total removal: 3.42 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 1.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.02 7.11 1000
Water 34.2 360 1000
Soil 64.7 720 1000
Sediment 0.1 3.24e+003 0
Persistence Time: 368 hr