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CAS Number: 87262-50-8
SMILES : CCCCCCCc1nc(C)c(C)s1
CHEM :
MOL FOR: C12 H21 N1 S1
MOL WT : 211.37
------------------------------ 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) = 5.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 295.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000677 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0902 (Modified Grain method)
Subcooled liquid VP: 0.00243 mm Hg (25 deg C, Mod-Grain method)
: 0.324 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6542
log Kow used: 5.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0488 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.82E-005 atm-m3/mole (2.86E+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: 2.878E-004 atm-m3/mole (2.916E+001 Pa-m3/mole)
VP: 0.000677 mm Hg (source: MPBPVP)
WS: 0.654 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.58 (KowWin est)
Log Kaw used: -2.938 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.518
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9194
Biowin2 (Non-Linear Model) : 0.9729
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8059 (weeks )
Biowin4 (Primary Survey Model) : 3.6063 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3580
Biowin6 (MITI Non-Linear Model): 0.2850
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2966
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): 0.324 Pa (0.00243 mm Hg)
Log Koa (Koawin est ): 8.518
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.26E-006
Octanol/air (Koa) model: 8.09E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000334
Mackay model : 0.00074
Octanol/air (Koa) model: 0.00643
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.7891 E-12 cm3/molecule-sec
Half-Life = 1.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.112 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000537 (Junge-Pankow, Mackay avg)
0.00643 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.293E+004 L/kg (MCI method)
Log Koc: 4.111 (MCI method)
Koc : 6.958E+004 L/kg (Kow method)
Log Koc: 4.842 (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 = 3.350 (BCF = 2237 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3809 days (HL = 0.416 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.214 (BCF = 163.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.216 (BAF = 164.4)
log Kow used: 5.58 (estimated)
Volatilization from Water:
Henry LC: 2.82E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 31.67 hours (1.32 days)
Half-Life from Model Lake : 467.4 hours (19.47 days)
Removal In Wastewater Treatment:
Total removal: 89.23 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.40 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.95 26.2 1000
Water 20.8 360 1000
Soil 69.5 720 1000
Sediment 7.79 3.24e+003 0
Persistence Time: 499 hr