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CAS Number: 127931-21-9
SMILES : O=C(OCC(C)C)CC(C)SC
CHEM : isobutyl 3-methylsulfanylbutanoate
MOL FOR: C9 H18 O2 S1
MOL WT : 190.30
------------------------------ 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) = 2.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 223.33 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.11 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 14.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 211.8
log Kow used: 2.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 388.14 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.71E-006 atm-m3/mole (7.82E-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: 1.300E-004 atm-m3/mole (1.318E+001 Pa-m3/mole)
VP: 0.11 mm Hg (source: MPBPVP)
WS: 212 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.77 (KowWin est)
Log Kaw used: -3.501 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.271
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8311
Biowin2 (Non-Linear Model) : 0.9877
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9188 (weeks )
Biowin4 (Primary Survey Model) : 3.8021 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4889
Biowin6 (MITI Non-Linear Model): 0.5536
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4099
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): 13.7 Pa (0.103 mm Hg)
Log Koa (Koawin est ): 6.271
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-007
Octanol/air (Koa) model: 4.58E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.89E-006
Mackay model : 1.75E-005
Octanol/air (Koa) model: 3.67E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.4555 E-12 cm3/molecule-sec
Half-Life = 0.404 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.852 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.27E-005 (Junge-Pankow, Mackay avg)
3.67E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 158.5 L/kg (MCI method)
Log Koc: 2.200 (MCI method)
Koc : 246.4 L/kg (Kow method)
Log Koc: 2.392 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.185E-003 L/mol-sec
Kb Half-Life at pH 8: 2.391 years
Kb Half-Life at pH 7: 23.911 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.493 (BCF = 31.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2885 days (HL = 0.05147 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.186 (BCF = 15.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.186 (BAF = 15.36)
log Kow used: 2.77 (estimated)
Volatilization from Water:
Henry LC: 7.71E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 106.2 hours (4.423 days)
Half-Life from Model Lake : 1274 hours (53.08 days)
Removal In Wastewater Treatment:
Total removal: 4.56 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.03 percent
Total to Air: 0.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.954 9.7 1000
Water 26.6 360 1000
Soil 72.2 720 1000
Sediment 0.214 3.24e+003 0
Persistence Time: 444 hr