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CAS Number:
SMILES : CC(C)CC(=O)C(C(C)C)SCC(=C)C
CHEM :
MOL FOR: C13 H24 O1 S1
MOL WT : 228.40
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 3.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 271.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00844 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.13 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 12.62
log Kow used: 3.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28.568 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.96E-006 atm-m3/mole (6.03E-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: 2.010E-004 atm-m3/mole (2.036E+001 Pa-m3/mole)
VP: 0.00844 mm Hg (source: MPBPVP)
WS: 12.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.97 (KowWin est)
Log Kaw used: -3.613 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.583
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6456
Biowin2 (Non-Linear Model) : 0.3346
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6720 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4960 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1117
Biowin6 (MITI Non-Linear Model): 0.0744
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5463
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): 1.16 Pa (0.00868 mm Hg)
Log Koa (Koawin est ): 7.583
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.59E-006
Octanol/air (Koa) model: 9.4E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.36E-005
Mackay model : 0.000207
Octanol/air (Koa) model: 0.000751
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.1432 E-12 cm3/molecule-sec
Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.408 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00015 (Junge-Pankow, Mackay avg)
0.000751 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1089 L/kg (MCI method)
Log Koc: 3.037 (MCI method)
Koc : 2073 L/kg (Kow method)
Log Koc: 3.317 (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 v3.01):
Log BCF from regression-based method = 2.287 (BCF = 193.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1845 days (HL = 0.6539 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.334 (BCF = 215.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.334 (BAF = 215.9)
log Kow used: 3.97 (estimated)
Volatilization from Water:
Henry LC: 5.96E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 150 hours (6.25 days)
Half-Life from Model Lake : 1763 hours (73.46 days)
Removal In Wastewater Treatment:
Total removal: 28.91 percent
Total biodegradation: 0.31 percent
Total sludge adsorption: 28.37 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.116 2.51 1000
Water 17.9 900 1000
Soil 80.9 1.8e+003 1000
Sediment 1.09 8.1e+003 0
Persistence Time: 1.04e+003 hr