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CAS Number: 400852-66-6
SMILES : COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2c(ccc(c2)CNS(=O)(=O)C)C(=O)O)OC
CHEM :
MOL FOR: C16 H19 N5 O9 S2
MOL WT : 489.48
------------------------------ 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) = -0.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 728.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 319.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 1.86E-015 (Modified Grain method)
Subcooled liquid VP: 2.88E-014 mm Hg (25 deg C, Mod-Grain method)
: 3.84E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 44.96
log Kow used: -0.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1615.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides -acid
Sulfonyl Ureas -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.93E-020 atm-m3/mole (1.95E-015 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: 1.991E-019 atm-m3/mole (2.018E-014 Pa-m3/mole)
VP: 1.39E-017 mm Hg (source: MPBPVP)
WS: 45 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.05 (KowWin est)
Log Kaw used: -18.103 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.053
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9552
Biowin2 (Non-Linear Model) : 0.9515
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0891 (months )
Biowin4 (Primary Survey Model) : 3.3035 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0018
Biowin6 (MITI Non-Linear Model): 0.0022
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8299
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): 3.84E-012 Pa (2.88E-014 mm Hg)
Log Koa (Koawin est ): 18.053
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.81E+005
Octanol/air (Koa) model: 2.77E+005
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 = 212.9262 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.603 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 : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 8.084 L/kg (Kow method)
Log Koc: 0.908 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1639 days (HL = 0.0006857 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.041 (BCF = 0.9103)
Log BAF Arnot-Gobas method (upper trophic) = -0.041 (BAF = 0.9103)
log Kow used: -0.05 (estimated)
Volatilization from Water:
Henry LC: 1.93E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.712E+016 hours (2.796E+015 days)
Half-Life from Model Lake : 7.322E+017 hours (3.051E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.46e-005 1.21 1000
Water 37 1.44e+003 1000
Soil 62.9 2.88e+003 1000
Sediment 0.0896 1.3e+004 0
Persistence Time: 1.43e+003 hr