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CAS Number: 4356-52-9
SMILES : c1ccc2c(c1)c(cn2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O
CHEM :
MOL FOR: C16 H20 N2 O9 S2
MOL WT : 448.47
------------------------------ 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) = -2.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 724.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 317.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.28E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 3.03E-020 (Modified Grain method)
Subcooled liquid VP: 4.44E-019 mm Hg (25 deg C, Mod-Grain method)
: 5.92E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.206e+005
log Kow used: -2.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.07E-027 atm-m3/mole (9.19E-022 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: 6.099E-028 atm-m3/mole (6.180E-023 Pa-m3/mole)
VP: 2.28E-022 mm Hg (source: MPBPVP)
WS: 2.21E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.53 (KowWin est)
Log Kaw used: -24.431 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.901
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8763
Biowin2 (Non-Linear Model) : 0.1492
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7645 (weeks )
Biowin4 (Primary Survey Model) : 3.6402 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1210
Biowin6 (MITI Non-Linear Model): 0.0019
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7342
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): 5.92E-017 Pa (4.44E-019 mm Hg)
Log Koa (Koawin est ): 21.901
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.07E+010
Octanol/air (Koa) model: 1.95E+009
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 = 369.8265 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.824 Min
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 : 854.8 L/kg (MCI method)
Log Koc: 2.932 (MCI method)
Koc : 0.05938 L/kg (Kow method)
Log Koc: -1.226 (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) = -3.0513 days (HL = 0.0008885 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: -2.53 (estimated)
Volatilization from Water:
Henry LC: 9.07E-027 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.367E+023 hours (5.696E+021 days)
Half-Life from Model Lake : 1.491E+024 hours (6.214E+022 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 8.03e-007 0.694 1000
Water 16.3 360 1000
Soil 83.2 720 1000
Sediment 0.505 3.24e+003 0
Persistence Time: 782 hr