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CAS Number:
SMILES : Cc1csc(n1)C(C)O
CHEM :
MOL FOR: C6 H9 N1 O1 S1
MOL WT : 143.20
------------------------------ 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) = 1.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 243.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00264 (Modified Grain method)
VP (Pa, 25 deg C) : 0.352 (Modified Grain method)
Subcooled liquid VP: 0.00465 mm Hg (25 deg C, Mod-Grain method)
: 0.62 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.396e+004
log Kow used: 1.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1301e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.27E-010 atm-m3/mole (2.30E-005 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: 1.465E-008 atm-m3/mole (1.484E-003 Pa-m3/mole)
VP: 0.00264 mm Hg (source: MPBPVP)
WS: 3.4E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.04 (KowWin est)
Log Kaw used: -8.032 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.072
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8928
Biowin2 (Non-Linear Model) : 0.9352
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9678 (weeks )
Biowin4 (Primary Survey Model) : 3.7020 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4876
Biowin6 (MITI Non-Linear Model): 0.5262
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4552
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): 0.62 Pa (0.00465 mm Hg)
Log Koa (Koawin est ): 9.072
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.84E-006
Octanol/air (Koa) model: 0.00029
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000175
Mackay model : 0.000387
Octanol/air (Koa) model: 0.0227
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.6314 E-12 cm3/molecule-sec
Half-Life = 0.920 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.035 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000281 (Junge-Pankow, Mackay avg)
0.0227 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.55 L/kg (MCI method)
Log Koc: 1.470 (MCI method)
Koc : 12.27 L/kg (Kow method)
Log Koc: 1.089 (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 = 0.098 (BCF = 1.253 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9474 days (HL = 0.01129 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.091 (BCF = 1.233)
Log BAF Arnot-Gobas method (upper trophic) = 0.091 (BAF = 1.233)
log Kow used: 1.04 (estimated)
Volatilization from Water:
Henry LC: 2.27E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.086E+006 hours (1.286E+005 days)
Half-Life from Model Lake : 3.367E+007 hours (1.403E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00446 22.1 1000
Water 24.5 360 1000
Soil 75.4 720 1000
Sediment 0.075 3.24e+003 0
Persistence Time: 692 hr