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CAS Number: 80-39-7

SMILES : O=S(=O)(NCC)c(ccc(c1)C)c1

CHEM : Benzenesulfonamide, N-ethyl-4-methyl-

MOL FOR: C9 H13 N1 O2 S1

MOL WT : 199.27

------------------------------ 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) = 1.87

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

Boiling Pt (deg C): 323.83 (Adapted Stein & Brown method)

Melting Pt (deg C): 96.48 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000111 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0147 (Modified Grain method)

Subcooled liquid VP: 0.000546 mm Hg (25 deg C, Mod-Grain method)

: 0.0727 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1106

log Kow used: 1.87 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 760.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

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

Bond Method : 1.36E-006 atm-m3/mole (1.38E-001 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: 2.631E-008 atm-m3/mole (2.666E-003 Pa-m3/mole)

VP: 0.000111 mm Hg (source: MPBPVP)

WS: 1.11E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.87 (KowWin est)

Log Kaw used: -4.255 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.125

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7073

Biowin2 (Non-Linear Model) : 0.6805

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6840 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4917 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2435

Biowin6 (MITI Non-Linear Model): 0.1202

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0290

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): 0.0728 Pa (0.000546 mm Hg)

Log Koa (Koawin est ): 6.125

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

Mackay model : 4.12E-005

Octanol/air (Koa) model: 3.27E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00149

Mackay model : 0.00329

Octanol/air (Koa) model: 2.62E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.0778 E-12 cm3/molecule-sec

Half-Life = 1.061 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 12.736 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00239 (Junge-Pankow, Mackay avg)

2.62E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 177 L/kg (MCI method)

Log Koc: 2.248 (MCI method)

Koc : 125.6 L/kg (Kow method)

Log Koc: 2.099 (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 = 0.904 (BCF = 8.014 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4739 days (HL = 0.3358 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.902 (BCF = 7.982)

Log BAF Arnot-Gobas method (upper trophic) = 0.902 (BAF = 7.982)

log Kow used: 1.87 (estimated)

Volatilization from Water:

Henry LC: 1.36E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 609.1 hours (25.38 days)

Half-Life from Model Lake : 6764 hours (281.8 days)

Removal In Wastewater Treatment:

Total removal: 2.22 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.05 percent

Total to Air: 0.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.871 25.5 1000

Water 21.4 900 1000

Soil 77.5 1.8e+003 1000

Sediment 0.227 8.1e+003 0

Persistence Time: 998 hr

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