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CAS Number: 90180-89-5
SMILES : CCCC(CCO)SC
CHEM :
MOL FOR: C7 H16 O1 S1
MOL WT : 148.27
------------------------------ 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) = 1.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 225.06 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0158 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.11 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2087
log Kow used: 1.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4009.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-007 atm-m3/mole (1.20E-002 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: 1.477E-006 atm-m3/mole (1.497E-001 Pa-m3/mole)
VP: 0.0158 mm Hg (source: MPBPVP)
WS: 2.09E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.84 (KowWin est)
Log Kaw used: -5.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.157
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8357
Biowin2 (Non-Linear Model) : 0.8830
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0315 (weeks )
Biowin4 (Primary Survey Model) : 3.7633 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5800
Biowin6 (MITI Non-Linear Model): 0.7123
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7478
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): 1.95 Pa (0.0146 mm Hg)
Log Koa (Koawin est ): 7.157
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.54E-006
Octanol/air (Koa) model: 3.52E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.57E-005
Mackay model : 0.000123
Octanol/air (Koa) model: 0.000282
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.9571 E-12 cm3/molecule-sec
Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.780 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.95E-005 (Junge-Pankow, Mackay avg)
0.000282 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 35.28 L/kg (MCI method)
Log Koc: 1.547 (MCI method)
Koc : 34 L/kg (Kow method)
Log Koc: 1.531 (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 = 0.879 (BCF = 7.561 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0187 days (HL = 0.09578 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.777 (BCF = 5.988)
Log BAF Arnot-Gobas method (upper trophic) = 0.777 (BAF = 5.988)
log Kow used: 1.84 (estimated)
Volatilization from Water:
Henry LC: 1.18E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6043 hours (251.8 days)
Half-Life from Model Lake : 6.602E+004 hours (2751 days)
Removal In Wastewater Treatment:
Total removal: 2.13 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.03 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.596 7.56 1000
Water 30.2 360 1000
Soil 69.1 720 1000
Sediment 0.0996 3.24e+003 0
Persistence Time: 464 hr