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CAS Number: 299176-78-6
SMILES : CCCCCCCCCCc1nccn1CS
CHEM :
MOL FOR: C14 H26 N2 S1
MOL WT : 254.44
------------------------------ 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) = 5.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 391.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.14E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000152 (Modified Grain method)
Subcooled liquid VP: 1.36E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00181 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4344
log Kow used: 5.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.26149 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiols and Mercaptans
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.02E-005 atm-m3/mole (4.07E+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: 8.786E-007 atm-m3/mole (8.902E-002 Pa-m3/mole)
VP: 1.14E-006 mm Hg (source: MPBPVP)
WS: 0.434 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.52 (KowWin est)
Log Kaw used: -2.784 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.304
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7895
Biowin2 (Non-Linear Model) : 0.8601
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8604 (weeks )
Biowin4 (Primary Survey Model) : 3.6812 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3611
Biowin6 (MITI Non-Linear Model): 0.3060
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3600
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): 0.00181 Pa (1.36E-005 mm Hg)
Log Koa (Koawin est ): 8.304
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00165
Octanol/air (Koa) model: 4.94E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0564
Mackay model : 0.117
Octanol/air (Koa) model: 0.00394
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 141.5960 E-12 cm3/molecule-sec
Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.906 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0866 (Junge-Pankow, Mackay avg)
0.00394 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.356E+004 L/kg (MCI method)
Log Koc: 4.372 (MCI method)
Koc : 2.381E+004 L/kg (Kow method)
Log Koc: 4.377 (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 = 1.933 (BCF = 85.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3772 days (HL = 2.384 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.954 (BCF = 899.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.993 (BAF = 983.8)
log Kow used: 5.52 (estimated)
Volatilization from Water:
Henry LC: 4.02E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 24.86 hours (1.036 days)
Half-Life from Model Lake : 404.9 hours (16.87 days)
Removal In Wastewater Treatment:
Total removal: 88.56 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 87.68 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.181 1.81 1000
Water 19.1 360 1000
Soil 67.9 720 1000
Sediment 12.8 3.24e+003 0
Persistence Time: 512 hr