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CAS Number: 26158-99-6
SMILES : S(CC)CCCCC
CHEM : PENTANE, 1-(ETHYLTHIO)-
MOL FOR: C7 H16 S1
MOL WT : 132.27
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 161.72 (Adapted Stein & Brown method)
Melting Pt (deg C): -44.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.32 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 309 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 118.2
log Kow used: 3.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 87.855 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.24E-003 atm-m3/mole (3.28E+002 Pa-m3/mole)
Group Method: 5.87E-003 atm-m3/mole (5.95E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.416E-003 atm-m3/mole (3.461E+002 Pa-m3/mole)
VP: 2.32 mm Hg (source: MPBPVP)
WS: 118 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.37 (KowWin est)
Log Kaw used: -0.878 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.248
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7930
Biowin2 (Non-Linear Model) : 0.9514
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2052 (weeks )
Biowin4 (Primary Survey Model) : 3.9260 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5666
Biowin6 (MITI Non-Linear Model): 0.7096
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4892
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6944
BioHC Half-Life (days) : 4.9477
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 281 Pa (2.11 mm Hg)
Log Koa (Koawin est ): 4.248
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.07E-008
Octanol/air (Koa) model: 4.35E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.85E-007
Mackay model : 8.53E-007
Octanol/air (Koa) model: 3.48E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.2555 E-12 cm3/molecule-sec
Half-Life = 0.481 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.767 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.19E-007 (Junge-Pankow, Mackay avg)
3.48E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 436.8 L/kg (MCI method)
Log Koc: 2.640 (MCI method)
Koc : 840.3 L/kg (Kow method)
Log Koc: 2.924 (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 = 1.894 (BCF = 78.26 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1938 days (HL = 0.64 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.112 (BCF = 129.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.112 (BAF = 129.3)
log Kow used: 3.37 (estimated)
Volatilization from Water:
Henry LC: 0.00587 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.288 hours
Half-Life from Model Lake : 110.5 hours (4.604 days)
Removal In Wastewater Treatment:
Total removal: 71.53 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 6.85 percent
Total to Air: 64.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.71 11.5 1000
Water 35.3 360 1000
Soil 58.4 720 1000
Sediment 0.621 3.24e+003 0
Persistence Time: 179 hr