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CAS Number: 79277-27-3
SMILES : n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC
CHEM : Harmony
MOL FOR: C12 H13 N5 O6 S2
MOL WT : 387.39
------------------------------ 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) = 1.27
Log Kow (Exper. database match) = 1.56
Exper. Ref: HAY,JV (1990)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 567.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 244.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.88E-009 (Modified Grain method)
MP (exp database): 176 deg C
VP (exp database): 1.28E-10 mm Hg (1.71E-008 Pa) at 25 deg C
Subcooled liquid VP: 3.99E-009 mm Hg (25 deg C, exp database VP )
: 5.32E-007 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 170.5
log Kow used: 1.56 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2240 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (2003); pH 7
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 157.01 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Triazines, Aromatic
Thiophenes
Sulfonyl Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.08E-014 atm-m3/mole (4.14E-009 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: 4.215E-014 atm-m3/mole (4.271E-009 Pa-m3/mole)
VP: 1.41E-011 mm Hg (source: MPBPVP)
WS: 171 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.56 (exp database)
Log Kaw used: -11.778 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.338
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9334
Biowin2 (Non-Linear Model) : 0.2121
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1045 (months )
Biowin4 (Primary Survey Model) : 3.4689 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2742
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3859
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): 5.32E-007 Pa (3.99E-009 mm Hg)
Log Koa (Koawin est ): 13.338
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.64
Octanol/air (Koa) model: 5.35
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.0984 E-12 cm3/molecule-sec
Half-Life = 3.452 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 41.425 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 50.76 L/kg (MCI method)
Log Koc: 1.706 (MCI method)
Koc : 60.81 L/kg (Kow method)
Log Koc: 1.784 (Kow method)
Experimental Log Koc: 1.45 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec
Kb Half-Life at pH 8: 200.670 days
Kb Half-Life at pH 7: 5.494 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.179 (BCF = 1.511 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.3913 days (HL = 0.0004062 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.190 (BCF = 1.55)
Log BAF Arnot-Gobas method (upper trophic) = 0.190 (BAF = 1.55)
log Kow used: 1.56 (expkow database)
Volatilization from Water:
Henry LC: 4.08E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.824E+010 hours (1.177E+009 days)
Half-Life from Model Lake : 3.081E+011 hours (1.284E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 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 0.000122 82.8 1000
Water 21.2 1.44e+003 1000
Soil 78.7 2.88e+003 1000
Sediment 0.0942 1.3e+004 0
Persistence Time: 1.99e+003 hr