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CAS Number: 26838-05-1
SMILES : S(=O)(=O)(O[Na])C(C(=O)O[Na])CC(=O)OCCCCCCCCCCCC
CHEM : Butanedioic acid, sulfo-, C-dodecyl ester, disodium salt
MOL FOR: C16 H28 O7 S1 Na2
MOL WT : 410.44
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = -1.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 652.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 283.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.17E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 5.56E-013 (Modified Grain method)
Subcooled liquid VP: 3.07E-012 mm Hg (25 deg C, Mod-Grain method)
: 4.09E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4266
log Kow used: -1.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.52473 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.74E-015 atm-m3/mole (6.82E-010 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: 5.279E-019 atm-m3/mole (5.349E-014 Pa-m3/mole)
VP: 4.17E-015 mm Hg (source: MPBPVP)
WS: 4.27E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.48 (KowWin est)
Log Kaw used: -12.560 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.080
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0367
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3851 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3797 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6895
Biowin6 (MITI Non-Linear Model): 0.6457
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9434
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.09E-010 Pa (3.07E-012 mm Hg)
Log Koa (Koawin est ): 11.080
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.33E+003
Octanol/air (Koa) model: 0.0295
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.702
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.9675 E-12 cm3/molecule-sec
Half-Life = 0.630 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.565 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.702 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 36.42 L/kg (MCI method)
Log Koc: 1.561 (MCI method)
Koc : 0.1869 L/kg (Kow method)
Log Koc: -0.729 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.369E-003 L/mol-sec
Kb Half-Life at pH 8: 3.448 years
Kb Half-Life at pH 7: 34.482 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5377 days (HL = 0.02899 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.118 (BCF = 13.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.118 (BAF = 13.13)
log Kow used: 4.48 (estimated)
Volatilization from Water:
Henry LC: 6.74E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.76E+011 hours (7.333E+009 days)
Half-Life from Model Lake : 1.92E+012 hours (7.999E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.113 15.1 1000
Water 23.5 208 1000
Soil 76.3 416 1000
Sediment 0.0715 1.87e+003 0
Persistence Time: 425 hr