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CAS Number: 612071-27-9
SMILES : CC(C)CC(=O)OCCC(C)(C)S
CHEM : (3-methyl-3-sulfanylbutyl) 3-methylbutanoate
MOL FOR: C10 H20 O2 S1
MOL WT : 204.33
------------------------------ 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) = 3.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 245.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0349 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.66 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 37.16
log Kow used: 3.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 55.73 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 : 4.52E-005 atm-m3/mole (4.58E+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: 2.525E-004 atm-m3/mole (2.558E+001 Pa-m3/mole)
VP: 0.0349 mm Hg (source: MPBPVP)
WS: 37.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.57 (KowWin est)
Log Kaw used: -2.733 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.303
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6405
Biowin2 (Non-Linear Model) : 0.9215
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6757 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6285 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6148
Biowin6 (MITI Non-Linear Model): 0.6767
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2675
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): 4.51 Pa (0.0338 mm Hg)
Log Koa (Koawin est ): 6.303
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.66E-007
Octanol/air (Koa) model: 4.93E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.4E-005
Mackay model : 5.33E-005
Octanol/air (Koa) model: 3.95E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.1626 E-12 cm3/molecule-sec
Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.277 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.86E-005 (Junge-Pankow, Mackay avg)
3.95E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 214.7 L/kg (MCI method)
Log Koc: 2.332 (MCI method)
Koc : 682.6 L/kg (Kow method)
Log Koc: 2.834 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.430E-002 L/mol-sec
Kb Half-Life at pH 8: 1.536 years
Kb Half-Life at pH 7: 15.360 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.022 (BCF = 105.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1611 days (HL = 0.06901 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.442 (BCF = 27.67)
Log BAF Arnot-Gobas method (upper trophic) = 1.442 (BAF = 27.67)
log Kow used: 3.57 (estimated)
Volatilization from Water:
Henry LC: 4.52E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 19.97 hours
Half-Life from Model Lake : 337.8 hours (14.07 days)
Removal In Wastewater Treatment:
Total removal: 16.61 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.37 percent
Total to Air: 2.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.42 6.55 1000
Water 19.3 900 1000
Soil 80 1.8e+003 1000
Sediment 0.241 8.1e+003 0
Persistence Time: 880 hr