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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

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