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CAS Number: 121-57-3

SMILES : O=S(=O)(O)c(ccc(N)c1)c1

CHEM : Benzenesulfonic acid, 4-amino-

MOL FOR: C6 H7 N1 O3 S1

MOL WT : 173.19

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = -2.08

Log Kow (Exper. database match) = -2.16

Exper. Ref: OKAMOTO,H ET AL. (1991)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 363.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 128.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.62E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 3.49E-007 (Modified Grain method)

MP (exp database): 288 deg C

Subcooled liquid VP: 2.17E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000289 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 4.153e+004

log Kow used: -2.16 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.08e+004 mg/L (20 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Anilines (Aromatic Amines)-acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 8.89E-013 atm-m3/mole (9.01E-008 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: 1.438E-014 atm-m3/mole (1.457E-009 Pa-m3/mole)

VP: 2.62E-009 mm Hg (source: MPBPVP)

WS: 4.15E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -2.16 (exp database)

Log Kaw used: -10.440 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.280

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2076

Biowin2 (Non-Linear Model) : 0.0843

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8237 (weeks )

Biowin4 (Primary Survey Model) : 3.5111 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0942

Biowin6 (MITI Non-Linear Model): 0.0730

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2003

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): 0.000289 Pa (2.17E-006 mm Hg)

Log Koa (Koawin est ): 8.280

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.0104

Octanol/air (Koa) model: 4.68E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.272

Mackay model : 0.453

Octanol/air (Koa) model: 0.00373

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 23.1544 E-12 cm3/molecule-sec

Half-Life = 0.462 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.543 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.363 (Junge-Pankow, Mackay avg)

0.00373 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 0.5114 L/kg (Kow method)

Log Koc: -0.291 (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) = -2.2715 days (HL = 0.005352 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: -2.16 (expkow database)

Volatilization from Water:

Henry LC: 8.89E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.667E+008 hours (3.611E+007 days)

Half-Life from Model Lake : 9.455E+009 hours (3.94E+008 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 0.00064 11.1 1000

Water 30.6 360 1000

Soil 69.4 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 640 hr

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