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CAS Number: 1416051-88-1
SMILES : CCC(C)C(=O)CC(C)S
CHEM :
MOL FOR: C8 H16 O1 S1
MOL WT : 160.28
------------------------------ 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) = 2.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 209.89 (Adapted Stein & Brown method)
Melting Pt (deg C): -13.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.219 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 29.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1292
log Kow used: 2.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1068.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.25E-006 atm-m3/mole (7.35E-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: 3.575E-005 atm-m3/mole (3.622E+000 Pa-m3/mole)
VP: 0.219 mm Hg (source: MPBPVP)
WS: 1.29E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.02 (KowWin est)
Log Kaw used: -3.528 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.548
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6781
Biowin2 (Non-Linear Model) : 0.5695
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8225 (weeks )
Biowin4 (Primary Survey Model) : 3.5943 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3518
Biowin6 (MITI Non-Linear Model): 0.3658
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0742
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): 26.9 Pa (0.202 mm Hg)
Log Koa (Koawin est ): 5.548
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11E-007
Octanol/air (Koa) model: 8.67E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.02E-006
Mackay model : 8.91E-006
Octanol/air (Koa) model: 6.94E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.6736 E-12 cm3/molecule-sec
Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.301 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.47E-006 (Junge-Pankow, Mackay avg)
6.94E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 71.7 L/kg (MCI method)
Log Koc: 1.856 (MCI method)
Koc : 173 L/kg (Kow method)
Log Koc: 2.238 (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 v3.01):
Log BCF from regression-based method = 0.998 (BCF = 9.953 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1069 days (HL = 0.07817 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.882 (BCF = 7.627)
Log BAF Arnot-Gobas method (upper trophic) = 0.882 (BAF = 7.627)
log Kow used: 2.02 (estimated)
Volatilization from Water:
Henry LC: 7.25E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 103.5 hours (4.314 days)
Half-Life from Model Lake : 1236 hours (51.48 days)
Removal In Wastewater Treatment:
Total removal: 2.66 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.16 percent
Total to Air: 0.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.302 2.6 1000
Water 29.3 360 1000
Soil 70.3 720 1000
Sediment 0.139 3.24e+003 0
Persistence Time: 422 hr