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CAS Number: 67845-79-8
SMILES : Nc2ccccc2OS(=O)(=O)Oc1ccccc1N
CHEM : Phenol, 2-amino-, sulfate (2:1) (salt)
MOL FOR: C12 H12 N2 O4 S1
MOL WT : 280.30
------------------------------ 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) = 2.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 462.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.02E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.36E-007 (Modified Grain method)
Subcooled liquid VP: 2.46E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.27E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 160.1
log Kow used: 2.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4125 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.44E-014 atm-m3/mole (4.50E-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: 9.261E-012 atm-m3/mole (9.383E-007 Pa-m3/mole)
VP: 4.02E-009 mm Hg (source: MPBPVP)
WS: 160 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.34 (KowWin est)
Log Kaw used: -11.741 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.081
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1466
Biowin2 (Non-Linear Model) : 0.0083
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3098 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2266 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3714
Biowin6 (MITI Non-Linear Model): 0.0009
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4830
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): 3.28E-005 Pa (2.46E-007 mm Hg)
Log Koa (Koawin est ): 14.081
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0915
Octanol/air (Koa) model: 29.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.768
Mackay model : 0.88
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 186.2301 E-12 cm3/molecule-sec
Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.689 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.824 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 864.9 L/kg (MCI method)
Log Koc: 2.937 (MCI method)
Koc : 217.6 L/kg (Kow method)
Log Koc: 2.338 (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 = 1.211 (BCF = 16.26 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8390 days (HL = 0.1449 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.204 (BCF = 15.99)
Log BAF Arnot-Gobas method (upper trophic) = 1.204 (BAF = 15.99)
log Kow used: 2.34 (estimated)
Volatilization from Water:
Henry LC: 4.44E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.208E+010 hours (9.199E+008 days)
Half-Life from Model Lake : 2.408E+011 hours (1.004E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.71 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.62 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 1.89e-006 1.38 1000
Water 11.9 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.571 8.1e+003 0
Persistence Time: 1.82e+003 hr