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CAS Number: 80-30-8
SMILES : O=S(=O)(NC(CCCC1)C1)c(ccc(c2)C)c2
CHEM : Benzenesulfonamide, N-cyclohexyl-4-methyl-
MOL FOR: C13 H19 N1 O2 S1
MOL WT : 253.36
------------------------------ 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) = 3.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 376.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.51E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000335 (Modified Grain method)
Subcooled liquid VP: 3.03E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00404 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 17.2
log Kow used: 3.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45.813 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.86E-006 atm-m3/mole (1.88E-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: 4.865E-008 atm-m3/mole (4.929E-003 Pa-m3/mole)
VP: 2.51E-006 mm Hg (source: MPBPVP)
WS: 17.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.65 (KowWin est)
Log Kaw used: -4.119 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.769
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6816
Biowin2 (Non-Linear Model) : 0.4970
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5644 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4137 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1438
Biowin6 (MITI Non-Linear Model): 0.0498
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4780
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): 0.00404 Pa (3.03E-005 mm Hg)
Log Koa (Koawin est ): 7.769
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000743
Octanol/air (Koa) model: 1.44E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0261
Mackay model : 0.0561
Octanol/air (Koa) model: 0.00115
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.5853 E-12 cm3/molecule-sec
Half-Life = 0.301 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.607 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0411 (Junge-Pankow, Mackay avg)
0.00115 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 447.6 L/kg (MCI method)
Log Koc: 2.651 (MCI method)
Koc : 559.6 L/kg (Kow method)
Log Koc: 2.748 (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 = 2.077 (BCF = 119.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1585 days (HL = 1.441 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.425 (BCF = 266.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.425 (BAF = 266.3)
log Kow used: 3.65 (estimated)
Volatilization from Water:
Henry LC: 1.86E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 502.7 hours (20.94 days)
Half-Life from Model Lake : 5617 hours (234 days)
Removal In Wastewater Treatment:
Total removal: 17.00 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.70 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.305 7.21 1000
Water 19.2 900 1000
Soil 80 1.8e+003 1000
Sediment 0.476 8.1e+003 0
Persistence Time: 1.03e+003 hr