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CAS Number: 2917-94-4
SMILES : O([Na])S(=O)(=O)CCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C
CHEM : Ethanesulfonic acid, 2-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]eth
oxy]ethoxy]-, sodium salt
MOL FOR: C20 H33 O6 S1 Na1
MOL WT : 424.53
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 696.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 304.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.52E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 2.02E-014 (Modified Grain method)
Subcooled liquid VP: 2.03E-013 mm Hg (25 deg C, Mod-Grain method)
: 2.71E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 947.4
log Kow used: 0.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.47944 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.41E-013 atm-m3/mole (1.43E-008 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: 8.962E-020 atm-m3/mole (9.081E-015 Pa-m3/mole)
VP: 1.52E-016 mm Hg (source: MPBPVP)
WS: 947 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.42 (KowWin est)
Log Kaw used: -11.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.659
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2664
Biowin2 (Non-Linear Model) : 0.0192
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0025 (months )
Biowin4 (Primary Survey Model) : 3.1949 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2288
Biowin6 (MITI Non-Linear Model): 0.0265
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7665
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): 2.71E-011 Pa (2.03E-013 mm Hg)
Log Koa (Koawin est ): 11.659
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11E+005
Octanol/air (Koa) model: 0.112
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.9
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.3551 E-12 cm3/molecule-sec
Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.934 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.9 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 433.2 L/kg (MCI method)
Log Koc: 2.637 (MCI method)
Koc : 10.77 L/kg (Kow method)
Log Koc: 1.032 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4612 days (HL = 0.3458 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.480 (BCF = 30.22)
Log BAF Arnot-Gobas method (upper trophic) = 1.480 (BAF = 30.22)
log Kow used: 2.56 (estimated)
Volatilization from Water:
Henry LC: 1.41E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.556E+009 hours (3.565E+008 days)
Half-Life from Model Lake : 9.333E+010 hours (3.889E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0896 3.87 1000
Water 14.9 1.44e+003 1000
Soil 84.6 2.88e+003 1000
Sediment 0.394 1.3e+004 0
Persistence Time: 1.68e+003 hr