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CAS Number: 348635-87-0
SMILES : Cc1c(c2c(n1S(=O)(=O)c3nn(cn3)S(=O)(=O)N(C)C)cc(cc2)F)Br
CHEM :
MOL FOR: C13 H13 Br1 F1 N5 O4 S2
MOL WT : 466.30
------------------------------ 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) = 2.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 572.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 246.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.53E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.04E-010 (Modified Grain method)
Subcooled liquid VP: 3.86E-010 mm Hg (25 deg C, Mod-Grain method)
: 5.15E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 22.73
log Kow used: 2.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 438.45 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Triazoles (Non-Fused)
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.52E-017 atm-m3/mole (8.63E-012 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: 4.130E-014 atm-m3/mole (4.185E-009 Pa-m3/mole)
VP: 1.53E-012 mm Hg (source: MPBPVP)
WS: 22.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.01 (KowWin est)
Log Kaw used: -14.458 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.468
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3401
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5509 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9664 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4158
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0766
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): 5.15E-008 Pa (3.86E-010 mm Hg)
Log Koa (Koawin est ): 16.468
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 58.3
Octanol/air (Koa) model: 7.21E+003
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 = 78.7775 E-12 cm3/molecule-sec
Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.629 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 : 413 L/kg (MCI method)
Log Koc: 2.616 (MCI method)
Koc : 245 L/kg (Kow method)
Log Koc: 2.389 (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 = 0.991 (BCF = 9.789 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0527 days (HL = 0.8858 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.048 (BCF = 11.16)
Log BAF Arnot-Gobas method (upper trophic) = 1.048 (BAF = 11.16)
log Kow used: 2.01 (estimated)
Volatilization from Water:
Henry LC: 8.52E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.484E+013 hours (6.183E+011 days)
Half-Life from Model Lake : 1.619E+014 hours (6.745E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.25 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.16 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 6.8e-007 3.26 1000
Water 6.82 4.32e+003 1000
Soil 93 8.64e+003 1000
Sediment 0.194 3.89e+004 0
Persistence Time: 6.5e+003 hr