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CAS Number: 2591-17-5
SMILES : c12nc(C3=NC(C(=O)O)CS3)sc1cc(O)cc2
CHEM :
MOL FOR: C11 H8 N2 O3 S2
MOL WT : 280.32
------------------------------ 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) = 2.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 476.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 201.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.17E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.89E-008 (Modified Grain method)
Subcooled liquid VP: 1.58E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.11E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 711.9
log Kow used: 2.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5367.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.97E-018 atm-m3/mole (2.00E-013 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: 1.124E-013 atm-m3/mole (1.139E-008 Pa-m3/mole)
VP: 2.17E-010 mm Hg (source: MPBPVP)
WS: 712 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.72 (KowWin est)
Log Kaw used: -16.094 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.814
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8026
Biowin2 (Non-Linear Model) : 0.6410
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0007 (weeks )
Biowin4 (Primary Survey Model) : 3.8686 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1804
Biowin6 (MITI Non-Linear Model): 0.0300
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7367
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): 2.11E-006 Pa (1.58E-008 mm Hg)
Log Koa (Koawin est ): 18.814
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42
Octanol/air (Koa) model: 1.6E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.981
Mackay model : 0.991
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.2774 E-12 cm3/molecule-sec
Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.659 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.986 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2386 L/kg (MCI method)
Log Koc: 3.378 (MCI method)
Koc : 67.16 L/kg (Kow method)
Log Koc: 1.827 (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) = -1.6221 days (HL = 0.02388 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.922 (BCF = 8.35)
Log BAF Arnot-Gobas method (upper trophic) = 0.922 (BAF = 8.35)
log Kow used: 2.72 (estimated)
Volatilization from Water:
Henry LC: 1.97E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.976E+014 hours (2.073E+013 days)
Half-Life from Model Lake : 5.428E+015 hours (2.262E+014 days)
Removal In Wastewater Treatment:
Total removal: 3.90 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.79 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 2.57e-009 5.32 1000
Water 15.9 360 1000
Soil 82.9 720 1000
Sediment 1.22 3.24e+003 0
Persistence Time: 790 hr