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CAS Number: 1226758-30-0
SMILES : C1CC1c2nnc(n2C3CC3)SCC(=O)NC(c4ccccc4)c5ccc(cc5)CL
CHEM :
MOL FOR: C23 H23 CL1 N4 O1 S1
MOL WT : 438.98
------------------------------ 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) = 5.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 605.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 262.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.31E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.75E-011 (Modified Grain method)
Subcooled liquid VP: 5.16E-011 mm Hg (25 deg C, Mod-Grain method)
: 6.88E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03339
log Kow used: 5.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.19232 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Triazoles (Non-Fused)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.02E-015 atm-m3/mole (1.03E-010 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: 2.266E-012 atm-m3/mole (2.296E-007 Pa-m3/mole)
VP: 1.31E-013 mm Hg (source: MPBPVP)
WS: 0.0334 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.53 (KowWin est)
Log Kaw used: -13.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.910
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7490
Biowin2 (Non-Linear Model) : 0.4569
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9154 (months )
Biowin4 (Primary Survey Model) : 3.1908 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2658
Biowin6 (MITI Non-Linear Model): 0.0013
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2376
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): 6.88E-009 Pa (5.16E-011 mm Hg)
Log Koa (Koawin est ): 18.910
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 436
Octanol/air (Koa) model: 2E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.5249 E-12 cm3/molecule-sec
Half-Life = 0.419 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.029 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.472E+005 L/kg (MCI method)
Log Koc: 5.811 (MCI method)
Koc : 1.075E+004 L/kg (Kow method)
Log Koc: 4.031 (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 = 3.313 (BCF = 2056 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2465 days (HL = 0.5668 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.350 (BCF = 224)
Log BAF Arnot-Gobas method (upper trophic) = 2.353 (BAF = 225.3)
log Kow used: 5.53 (estimated)
Volatilization from Water:
Henry LC: 1.02E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.203E+012 hours (5.011E+010 days)
Half-Life from Model Lake : 1.312E+013 hours (5.467E+011 days)
Removal In Wastewater Treatment:
Total removal: 88.65 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 87.90 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.77e-005 10.1 1000
Water 1.94 1.44e+003 1000
Soil 47.3 2.88e+003 1000
Sediment 50.7 1.3e+004 0
Persistence Time: 5.56e+003 hr