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CAS Number: 73972-65-3
SMILES : S(c1nccnc1C)CCCCCC
CHEM :
MOL FOR: C11 H18 N2 S1
MOL WT : 210.34
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 308.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000307 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0409 (Modified Grain method)
Subcooled liquid VP: 0.00127 mm Hg (25 deg C, Mod-Grain method)
: 0.169 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 12.55
log Kow used: 4.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 98.735 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.51E-005 atm-m3/mole (1.53E+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: 6.770E-006 atm-m3/mole (6.860E-001 Pa-m3/mole)
VP: 0.000307 mm Hg (source: MPBPVP)
WS: 12.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.09 (KowWin est)
Log Kaw used: -3.209 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.299
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8105
Biowin2 (Non-Linear Model) : 0.9200
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9578 (weeks )
Biowin4 (Primary Survey Model) : 3.7448 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3918
Biowin6 (MITI Non-Linear Model): 0.3032
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0061
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): 0.169 Pa (0.00127 mm Hg)
Log Koa (Koawin est ): 7.299
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.77E-005
Octanol/air (Koa) model: 4.89E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00064
Mackay model : 0.00142
Octanol/air (Koa) model: 0.000391
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.4698 E-12 cm3/molecule-sec
Half-Life = 0.649 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.793 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00103 (Junge-Pankow, Mackay avg)
0.000391 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3719 L/kg (MCI method)
Log Koc: 3.570 (MCI method)
Koc : 3853 L/kg (Kow method)
Log Koc: 3.586 (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 = 2.362 (BCF = 230.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2030 days (HL = 1.596 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.643 (BCF = 439.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.643 (BAF = 440)
log Kow used: 4.09 (estimated)
Volatilization from Water:
Henry LC: 1.51E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 57.71 hours (2.405 days)
Half-Life from Model Lake : 751.2 hours (31.3 days)
Removal In Wastewater Treatment:
Total removal: 34.77 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 33.88 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 1.34 15.6 1000
Water 23 360 1000
Soil 73 720 1000
Sediment 2.67 3.24e+003 0
Persistence Time: 474 hr