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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