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CAS Number: 61197-07-7
SMILES : S(Sc1c(occ1)C)CC
CHEM :
MOL FOR: C7 H10 O1 S2
MOL WT : 174.28
------------------------------ 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) = 3.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 247.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0262 (Modified Grain method)
VP (Pa, 25 deg C) : 3.49 (Modified Grain method)
Subcooled liquid VP: 0.0301 mm Hg (25 deg C, Mod-Grain method)
: 4.01 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 60.41
log Kow used: 3.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 63.514 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.54E-004 atm-m3/mole (3.59E+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: 9.945E-005 atm-m3/mole (1.008E+001 Pa-m3/mole)
VP: 0.0262 mm Hg (source: MPBPVP)
WS: 60.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.50 (KowWin est)
Log Kaw used: -1.839 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.339
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7192
Biowin2 (Non-Linear Model) : 0.7523
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7392 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5278 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3014
Biowin6 (MITI Non-Linear Model): 0.1811
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2199
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): 4.01 Pa (0.0301 mm Hg)
Log Koa (Koawin est ): 5.339
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.48E-007
Octanol/air (Koa) model: 5.36E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.7E-005
Mackay model : 5.98E-005
Octanol/air (Koa) model: 4.29E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 432.5885 E-12 cm3/molecule-sec
Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.802 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.34E-005 (Junge-Pankow, Mackay avg)
4.29E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1331 L/kg (MCI method)
Log Koc: 3.124 (MCI method)
Koc : 1090 L/kg (Kow method)
Log Koc: 3.037 (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 = 0.635 (BCF = 4.312 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3730 days (HL = 0.4237 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.064 (BCF = 115.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.064 (BAF = 115.9)
log Kow used: 3.50 (estimated)
Volatilization from Water:
Henry LC: 0.000354 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.531 hours
Half-Life from Model Lake : 149.2 hours (6.217 days)
Removal In Wastewater Treatment:
Total removal: 24.45 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 12.03 percent
Total to Air: 12.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0509 0.594 1000
Water 12 900 1000
Soil 87.1 1.8e+003 1000
Sediment 0.891 8.1e+003 0
Persistence Time: 872 hr