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CAS Number: 41981-68-4
SMILES : CCCc1nc(cs1)CC
CHEM :
MOL FOR: C8 H13 N1 S1
MOL WT : 155.26
------------------------------ 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) = 3.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 228.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0504 (Modified Grain method)
VP (Pa, 25 deg C) : 6.72 (Modified Grain method)
Subcooled liquid VP: 0.078 mm Hg (25 deg C, Mod-Grain method)
: 10.4 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 65.43
log Kow used: 3.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 105.47 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-005 atm-m3/mole (1.11E+000 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: 1.574E-004 atm-m3/mole (1.594E+001 Pa-m3/mole)
VP: 0.0504 mm Hg (source: MPBPVP)
WS: 65.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.56 (KowWin est)
Log Kaw used: -3.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.911
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7830
Biowin2 (Non-Linear Model) : 0.8763
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7064 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4867 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1973
Biowin6 (MITI Non-Linear Model): 0.1656
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3639
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): 10.4 Pa (0.078 mm Hg)
Log Koa (Koawin est ): 6.911
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.88E-007
Octanol/air (Koa) model: 2E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.04E-005
Mackay model : 2.31E-005
Octanol/air (Koa) model: 0.00016
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.8045 E-12 cm3/molecule-sec
Half-Life = 1.370 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.446 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.67E-005 (Junge-Pankow, Mackay avg)
0.00016 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1365 L/kg (MCI method)
Log Koc: 3.135 (MCI method)
Koc : 1228 L/kg (Kow method)
Log Koc: 3.089 (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 = 2.016 (BCF = 103.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8177 days (HL = 0.1522 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.742 (BCF = 55.27)
Log BAF Arnot-Gobas method (upper trophic) = 1.742 (BAF = 55.27)
log Kow used: 3.56 (estimated)
Volatilization from Water:
Henry LC: 1.09E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 68.2 hours (2.842 days)
Half-Life from Model Lake : 848.5 hours (35.35 days)
Removal In Wastewater Treatment:
Total removal: 14.95 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.23 percent
Total to Air: 0.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.06 32.9 1000
Water 17.3 900 1000
Soil 80.3 1.8e+003 1000
Sediment 1.32 8.1e+003 0
Persistence Time: 1.06e+003 hr