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CAS Number: 31691-97-1
SMILES : c1cc(CCCCCCCCC)ccc1OCCOCCOCCOCCOCCOS(=O)(=O)ON(H)(H)(H)(H)
CHEM : Poly(oxy-1,2-ethanediyl), -sulfo- -(4-nonylphenoxy)-, ammonium salt
MOL FOR: C25 H47 N1 O9 S1
MOL WT : 537.71
------------------------------ 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) = 3.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 737.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 323.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.98E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 9.31E-016 (Modified Grain method)
Subcooled liquid VP: 1.63E-014 mm Hg (25 deg C, Mod-Grain method)
: 2.18E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8677
log Kow used: 3.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0033285 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.39E-025 atm-m3/mole (1.41E-020 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: 5.691E-018 atm-m3/mole (5.767E-013 Pa-m3/mole)
VP: 6.98E-018 mm Hg (source: MPBPVP)
WS: 0.868 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.13 (KowWin est)
Log Kaw used: -23.245 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.375
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6029
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1416 (months )
Biowin4 (Primary Survey Model) : 3.3106 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1219
Biowin6 (MITI Non-Linear Model): 0.0152
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9116
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): 2.17E-012 Pa (1.63E-014 mm Hg)
Log Koa (Koawin est ): 26.375
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.38E+006
Octanol/air (Koa) model: 5.82E+013
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 101.0163 E-12 cm3/molecule-sec
Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.271 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.977E+004 L/kg (MCI method)
Log Koc: 4.296 (MCI method)
Koc : 324.6 L/kg (Kow method)
Log Koc: 2.511 (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 = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8999 days (HL = 0.1259 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.581 (BCF = 38.09)
Log BAF Arnot-Gobas method (upper trophic) = 1.581 (BAF = 38.09)
log Kow used: 3.13 (estimated)
Volatilization from Water:
Henry LC: 1.39E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.767E+021 hours (4.07E+020 days)
Half-Life from Model Lake : 1.066E+023 hours (4.44E+021 days)
Removal In Wastewater Treatment:
Total removal: 6.96 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.83 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 8.51e-011 2.54 1000
Water 7.22 1.44e+003 1000
Soil 81.9 2.88e+003 1000
Sediment 10.9 1.3e+004 0
Persistence Time: 3.21e+003 hr