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CAS Number: 68584-24-7
SMILES : CCCCCCCCCCc1ccc(cc1)S(=O)(=O)NC(C)C
CHEM : Benzenesulfonic acid, C10-16-alkyl derivs., compds. with 2-propanamin
e
MOL FOR: C19 H33 N1 O2 S1
MOL WT : 339.54
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 6.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 434.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.56E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 6.08E-006 (Modified Grain method)
Subcooled liquid VP: 1.21E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000161 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01327
log Kow used: 6.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0092598 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.31E-005 atm-m3/mole (2.34E+000 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: 1.535E-006 atm-m3/mole (1.556E-001 Pa-m3/mole)
VP: 4.56E-008 mm Hg (source: MPBPVP)
WS: 0.0133 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.71 (KowWin est)
Log Kaw used: -3.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.735
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7490
Biowin2 (Non-Linear Model) : 0.6475
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6723 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5584 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0251
Biowin6 (MITI Non-Linear Model): 0.0286
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1818
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): 0.000161 Pa (1.21E-006 mm Hg)
Log Koa (Koawin est ): 9.735
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0186
Octanol/air (Koa) model: 0.00133
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.402
Mackay model : 0.598
Octanol/air (Koa) model: 0.0964
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.7687 E-12 cm3/molecule-sec
Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.040 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.5 (Junge-Pankow, Mackay avg)
0.0964 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.297E+004 L/kg (MCI method)
Log Koc: 4.799 (MCI method)
Koc : 5.974E+004 L/kg (Kow method)
Log Koc: 4.776 (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 = 2.721 (BCF = 526.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9062 days (HL = 8.057 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.172 (BCF = 1485)
Log BAF Arnot-Gobas method (upper trophic) = 4.289 (BAF = 1.947e+004)
log Kow used: 6.71 (estimated)
Volatilization from Water:
Henry LC: 2.31E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 48.58 hours (2.024 days)
Half-Life from Model Lake : 684.5 hours (28.52 days)
Removal In Wastewater Treatment:
Total removal: 93.66 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.88 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.21 8.08 1000
Water 9.84 900 1000
Soil 62.6 1.8e+003 1000
Sediment 27.3 8.1e+003 0
Persistence Time: 1.55e+003 hr