This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 050854-94-9
SMILES : O=S(=O)(c1ccc(cc1)CCCCCCCCCCC)O
CHEM : Benzenesulfonic acid, undecyl-
MOL FOR: C17 H28 O3 S1
MOL WT : 312.47
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 448.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 170.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.17E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.89E-008 (Modified Grain method)
Subcooled liquid VP: 6.83E-009 mm Hg (25 deg C, Mod-Grain method)
: 9.11E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.236
log Kow used: 4.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30.109 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.72E-008 atm-m3/mole (4.78E-003 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: 3.990E-011 atm-m3/mole (4.043E-006 Pa-m3/mole)
VP: 2.17E-010 mm Hg (source: MPBPVP)
WS: 2.24 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.29 (KowWin est)
Log Kaw used: -5.715 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.005
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5381
Biowin2 (Non-Linear Model) : 0.4910
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8744 (weeks )
Biowin4 (Primary Survey Model) : 3.6191 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2270
Biowin6 (MITI Non-Linear Model): 0.1713
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2076
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): 9.11E-007 Pa (6.83E-009 mm Hg)
Log Koa (Koawin est ): 10.005
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.29
Octanol/air (Koa) model: 0.00248
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.992
Mackay model : 0.996
Octanol/air (Koa) model: 0.166
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.9452 E-12 cm3/molecule-sec
Half-Life = 0.716 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.588 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
0.166 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6794 L/kg (MCI method)
Log Koc: 3.832 (MCI method)
Koc : 1986 L/kg (Kow method)
Log Koc: 3.298 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0178 days (HL = 0.9598 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.529 (BCF = 338.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.529 (BAF = 338.4)
log Kow used: 4.29 (estimated)
Volatilization from Water:
Henry LC: 4.72E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.193E+004 hours (913.7 days)
Half-Life from Model Lake : 2.394E+005 hours (9974 days)
Removal In Wastewater Treatment:
Total removal: 44.73 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 44.29 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 0.682 17.2 1000
Water 19.2 360 1000
Soil 76.2 720 1000
Sediment 3.95 3.24e+003 0
Persistence Time: 607 hr