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CAS Number: 74758-93-3
SMILES : CCCC(=O)OCSC
CHEM : methylsulfanylmethyl butanoate
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) = 1.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 188.10 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.65 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 86.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4534
log Kow used: 1.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4395.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.30E-006 atm-m3/mole (3.34E-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: 2.796E-005 atm-m3/mole (2.833E+000 Pa-m3/mole)
VP: 0.65 mm Hg (source: MPBPVP)
WS: 4.53E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.44 (KowWin est)
Log Kaw used: -3.870 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.310
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8512
Biowin2 (Non-Linear Model) : 0.9932
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0118 (weeks )
Biowin4 (Primary Survey Model) : 3.8628 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7640
Biowin6 (MITI Non-Linear Model): 0.8829
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9268
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): 78.9 Pa (0.592 mm Hg)
Log Koa (Koawin est ): 5.310
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.8E-008
Octanol/air (Koa) model: 5.01E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.37E-006
Mackay model : 3.04E-006
Octanol/air (Koa) model: 4.01E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.0894 E-12 cm3/molecule-sec
Half-Life = 0.665 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.977 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.21E-006 (Junge-Pankow, Mackay avg)
4.01E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 35.37 L/kg (MCI method)
Log Koc: 1.549 (MCI method)
Koc : 45.29 L/kg (Kow method)
Log Koc: 1.656 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.491E+000 L/mol-sec
Kb Half-Life at pH 8: 5.381 days
Kb Half-Life at pH 7: 53.812 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.618 (BCF = 4.153 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6718 days (HL = 0.02129 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.318 (BCF = 2.077)
Log BAF Arnot-Gobas method (upper trophic) = 0.318 (BAF = 2.077)
log Kow used: 1.44 (estimated)
Volatilization from Water:
Henry LC: 3.3E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 217.2 hours (9.052 days)
Half-Life from Model Lake : 2472 hours (103 days)
Removal In Wastewater Treatment:
Total removal: 2.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 percent
Total to Air: 0.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.55 16 1000
Water 32.3 360 1000
Soil 66 720 1000
Sediment 0.107 3.24e+003 0
Persistence Time: 415 hr