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CAS Number:
SMILES : c1cc(oc1)CCS
CHEM :
MOL FOR: C6 H8 O1 S1
MOL WT : 128.19
------------------------------ 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) = 2.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 185.23 (Adapted Stein & Brown method)
Melting Pt (deg C): -14.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.748 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 99.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 929.3
log Kow used: 2.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 518.88 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 : 2.79E-004 atm-m3/mole (2.83E+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: 1.358E-004 atm-m3/mole (1.376E+001 Pa-m3/mole)
VP: 0.748 mm Hg (source: MPBPVP)
WS: 929 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.34 (KowWin est)
Log Kaw used: -1.943 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.283
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7412
Biowin2 (Non-Linear Model) : 0.8539
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8410 (weeks )
Biowin4 (Primary Survey Model) : 3.5943 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3491
Biowin6 (MITI Non-Linear Model): 0.3753
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4540
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): 90.8 Pa (0.681 mm Hg)
Log Koa (Koawin est ): 4.283
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.3E-008
Octanol/air (Koa) model: 4.71E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.19E-006
Mackay model : 2.64E-006
Octanol/air (Koa) model: 3.77E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 143.2460 E-12 cm3/molecule-sec
Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.896 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.92E-006 (Junge-Pankow, Mackay avg)
3.77E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 446.1 L/kg (MCI method)
Log Koc: 2.649 (MCI method)
Koc : 107.3 L/kg (Kow method)
Log Koc: 2.030 (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 = 1.214 (BCF = 16.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8373 days (HL = 0.1454 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.208 (BCF = 16.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.208 (BAF = 16.13)
log Kow used: 2.34 (estimated)
Volatilization from Water:
Henry LC: 0.000279 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.531 hours
Half-Life from Model Lake : 133.5 hours (5.561 days)
Removal In Wastewater Treatment:
Total removal: 13.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.40 percent
Total to Air: 11.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.307 1.79 1000
Water 20.6 360 1000
Soil 78.7 720 1000
Sediment 0.369 3.24e+003 0
Persistence Time: 388 hr