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CAS Number: 57246-59-0
SMILES : CCCCc1c(scn1)CCC
CHEM :
MOL FOR: C10 H17 N1 S1
MOL WT : 183.31
------------------------------ 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) = 4.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 264.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00515 (Modified Grain method)
VP (Pa, 25 deg C) : 0.687 (Modified Grain method)
Subcooled liquid VP: 0.0128 mm Hg (25 deg C, Mod-Grain method)
: 1.71 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.996
log Kow used: 4.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.92E-005 atm-m3/mole (1.95E+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: 1.776E-004 atm-m3/mole (1.799E+001 Pa-m3/mole)
VP: 0.00515 mm Hg (source: MPBPVP)
WS: 7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.54 (KowWin est)
Log Kaw used: -3.105 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.645
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8780
Biowin2 (Non-Linear Model) : 0.9678
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9427 (weeks )
Biowin4 (Primary Survey Model) : 3.7153 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2127
Biowin6 (MITI Non-Linear Model): 0.1725
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0982
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): 1.71 Pa (0.0128 mm Hg)
Log Koa (Koawin est ): 7.645
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76E-006
Octanol/air (Koa) model: 1.08E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.35E-005
Mackay model : 0.000141
Octanol/air (Koa) model: 0.000866
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.4209 E-12 cm3/molecule-sec
Half-Life = 1.270 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.242 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000102 (Junge-Pankow, Mackay avg)
0.000866 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4627 L/kg (MCI method)
Log Koc: 3.665 (MCI method)
Koc : 8707 L/kg (Kow method)
Log Koc: 3.940 (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 = 2.665 (BCF = 461.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5053 days (HL = 0.3124 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.108 (BCF = 128.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.108 (BAF = 128.2)
log Kow used: 4.54 (estimated)
Volatilization from Water:
Henry LC: 1.92E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 42.67 hours (1.778 days)
Half-Life from Model Lake : 579 hours (24.12 days)
Removal In Wastewater Treatment:
Total removal: 58.37 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 57.43 percent
Total to Air: 0.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.2 30.5 1000
Water 22.5 360 1000
Soil 72.1 720 1000
Sediment 3.21 3.24e+003 0
Persistence Time: 481 hr