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CAS Num: 016630-61-8
SMILES : CCOC(OCC)CCSC
CHEM :
MOL FOR: C8 H18 O2 S1
MOL WT : 178.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 212.36 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.194 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 25.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1686
log Kow used: 1.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3666.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.68E-006 atm-m3/mole (1.70E-001 Pa-m3/mole)
Group Method: 6.58E-007 atm-m3/mole (6.67E-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: 2.699E-005 atm-m3/mole (2.735E+000 Pa-m3/mole)
VP: 0.194 mm Hg (source: MPBPVP)
WS: 1.69E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.78 (KowWin est)
Log Kaw used: -4.163 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.943
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0321
Biowin2 (Non-Linear Model) : 0.0017
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7878 (weeks )
Biowin4 (Primary Survey Model) : 3.5710 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3329
Biowin6 (MITI Non-Linear Model): 0.2388
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0210
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): 23.9 Pa (0.179 mm Hg)
Log Koa (Koawin est ): 5.943
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.26E-007
Octanol/air (Koa) model: 2.15E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.54E-006
Mackay model : 1.01E-005
Octanol/air (Koa) model: 1.72E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.2149 E-12 cm3/molecule-sec
Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.751 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.3E-006 (Junge-Pankow, Mackay avg)
1.72E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 44.01 L/kg (MCI method)
Log Koc: 1.644 (MCI method)
Koc : 53.51 L/kg (Kow method)
Log Koc: 1.728 (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 = 0.843 (BCF = 6.969 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8520 days (HL = 0.1406 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.773 (BCF = 5.936)
Log BAF Arnot-Gobas method (upper trophic) = 0.773 (BAF = 5.936)
log Kow used: 1.78 (estimated)
Volatilization from Water:
Henry LC: 1.68E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 466.7 hours (19.45 days)
Half-Life from Model Lake : 5203 hours (216.8 days)
Removal In Wastewater Treatment:
Total removal: 2.18 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.79 7.5 1000
Water 31.4 360 1000
Soil 67.7 720 1000
Sediment 0.114 3.24e+003 0
Persistence Time: 420 hr