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CAS Number: 86290-21-3
SMILES : CCCCCc1ncc(s1)C
CHEM :
MOL FOR: C9 H15 N1 S1
MOL WT : 169.29
------------------------------ 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) = 4.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 246.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0158 (Modified Grain method)
VP (Pa, 25 deg C) : 2.11 (Modified Grain method)
Subcooled liquid VP: 0.031 mm Hg (25 deg C, Mod-Grain method)
: 4.14 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 21.47
log Kow used: 4.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33.393 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-005 atm-m3/mole (1.47E+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: 1.639E-004 atm-m3/mole (1.661E+001 Pa-m3/mole)
VP: 0.0158 mm Hg (source: MPBPVP)
WS: 21.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.05 (KowWin est)
Log Kaw used: -3.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.277
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8847
Biowin2 (Non-Linear Model) : 0.9735
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9737 (weeks )
Biowin4 (Primary Survey Model) : 3.7355 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3512
Biowin6 (MITI Non-Linear Model): 0.3207
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0722
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): 4.13 Pa (0.031 mm Hg)
Log Koa (Koawin est ): 7.277
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.26E-007
Octanol/air (Koa) model: 4.65E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.62E-005
Mackay model : 5.81E-005
Octanol/air (Koa) model: 0.000371
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.8798 E-12 cm3/molecule-sec
Half-Life = 1.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.991 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.21E-005 (Junge-Pankow, Mackay avg)
0.000371 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2377 L/kg (MCI method)
Log Koc: 3.376 (MCI method)
Koc : 3270 L/kg (Kow method)
Log Koc: 3.515 (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 = 2.341 (BCF = 219 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6160 days (HL = 0.2421 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.978 (BCF = 95.05)
Log BAF Arnot-Gobas method (upper trophic) = 1.978 (BAF = 95.05)
log Kow used: 4.05 (estimated)
Volatilization from Water:
Henry LC: 1.45E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 53.86 hours (2.244 days)
Half-Life from Model Lake : 696.7 hours (29.03 days)
Removal In Wastewater Treatment:
Total removal: 32.84 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 31.96 percent
Total to Air: 0.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.98 26 1000
Water 23.2 360 1000
Soil 73 720 1000
Sediment 1.78 3.24e+003 0
Persistence Time: 474 hr