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CAS Number: 120388-37-6
SMILES : CCCCCC1(CCC(=O)O1)SCCCC
CHEM : 5-butylsulfanyl-5-pentyloxolan-2-one
MOL FOR: C13 H24 O2 S1
MOL WT : 244.40
------------------------------ 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) = 4.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 353.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.78E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00371 (Modified Grain method)
Subcooled liquid VP: 0.00011 mm Hg (25 deg C, Mod-Grain method)
: 0.0147 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.371
log Kow used: 4.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.99727 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.06E-005 atm-m3/mole (1.07E+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: 1.664E-006 atm-m3/mole (1.687E-001 Pa-m3/mole)
VP: 2.78E-005 mm Hg (source: MPBPVP)
WS: 5.37 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.30 (KowWin est)
Log Kaw used: -3.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.663
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8383
Biowin2 (Non-Linear Model) : 0.9962
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1839 (weeks )
Biowin4 (Primary Survey Model) : 4.1088 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7826
Biowin6 (MITI Non-Linear Model): 0.8622
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1790
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): 0.0147 Pa (0.00011 mm Hg)
Log Koa (Koawin est ): 7.663
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000205
Octanol/air (Koa) model: 1.13E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00733
Mackay model : 0.0161
Octanol/air (Koa) model: 0.000903
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.0775 E-12 cm3/molecule-sec
Half-Life = 0.533 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.393 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0117 (Junge-Pankow, Mackay avg)
0.000903 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2130 L/kg (MCI method)
Log Koc: 3.328 (MCI method)
Koc : 1730 L/kg (Kow method)
Log Koc: 3.238 (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 = 1.132 (BCF = 13.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9799 days (HL = 0.1047 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.647 (BCF = 44.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.647 (BAF = 44.34)
log Kow used: 4.30 (estimated)
Volatilization from Water:
Henry LC: 1.06E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 87.94 hours (3.664 days)
Half-Life from Model Lake : 1090 hours (45.44 days)
Removal In Wastewater Treatment:
Total removal: 45.49 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 44.74 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.13 12.8 1000
Water 23.6 360 1000
Soil 73.6 720 1000
Sediment 1.63 3.24e+003 0
Persistence Time: 470 hr