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CAS Number: 96693-82-2
SMILES : CCCCCCCCc1nc(cs1)CCC
CHEM :
MOL FOR: C14 H25 N1 S1
MOL WT : 239.42
------------------------------ 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) = 6.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 323.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000106 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0142 (Modified Grain method)
Subcooled liquid VP: 0.000543 mm Hg (25 deg C, Mod-Grain method)
: 0.0723 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.07495
log Kow used: 6.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.097522 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.98E-005 atm-m3/mole (6.05E+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: 4.455E-004 atm-m3/mole (4.514E+001 Pa-m3/mole)
VP: 0.000106 mm Hg (source: MPBPVP)
WS: 0.075 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.51 (KowWin est)
Log Kaw used: -2.612 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.122
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8513
Biowin2 (Non-Linear Model) : 0.9313
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8187 (weeks )
Biowin4 (Primary Survey Model) : 3.6343 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2434
Biowin6 (MITI Non-Linear Model): 0.1870
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2021
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): 0.0724 Pa (0.000543 mm Hg)
Log Koa (Koawin est ): 9.122
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.14E-005
Octanol/air (Koa) model: 0.000325
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00149
Mackay model : 0.0033
Octanol/air (Koa) model: 0.0253
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.2333 E-12 cm3/molecule-sec
Half-Life = 0.659 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.907 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0024 (Junge-Pankow, Mackay avg)
0.0253 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.002E+004 L/kg (MCI method)
Log Koc: 4.699 (MCI method)
Koc : 4.463E+005 L/kg (Kow method)
Log Koc: 5.650 (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 = 2.586 (BCF = 385.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0514 days (HL = 1.126 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.449 (BCF = 281.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.529 (BAF = 337.8)
log Kow used: 6.51 (estimated)
Volatilization from Water:
Henry LC: 5.98E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 16.73 hours
Half-Life from Model Lake : 312.2 hours (13.01 days)
Removal In Wastewater Treatment:
Total removal: 93.45 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.66 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.22 15.8 1000
Water 16.7 360 1000
Soil 62 720 1000
Sediment 20 3.24e+003 0
Persistence Time: 559 hr