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CAS Number: 23524-64-3
SMILES : S(=O)(=O)(O([Na]))C(C(=O)OCCCCCCCCCC)CC(=O)OCCCCCCCCCC
CHEM : Butanedioic acid, sulfo-, 1,4-didecyl ester, sodium salt
MOL FOR: C24 H45 O7 S1 Na1
MOL WT : 500.67
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 6.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 744.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 326.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.17E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 5.55E-016 (Modified Grain method)
Subcooled liquid VP: 1.07E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.43E-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): 0.0004212
log Kow used: 6.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.3191e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.56E-011 atm-m3/mole (1.58E-006 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: 6.522E-015 atm-m3/mole (6.608E-010 Pa-m3/mole)
VP: 4.17E-018 mm Hg (source: MPBPVP)
WS: 0.000421 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.06 (KowWin est)
Log Kaw used: -9.195 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.255
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1932
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2110 (weeks )
Biowin4 (Primary Survey Model) : 4.3303 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8646
Biowin6 (MITI Non-Linear Model): 0.8453
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7131
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): 1.43E-012 Pa (1.07E-014 mm Hg)
Log Koa (Koawin est ): 15.255
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.1E+006
Octanol/air (Koa) model: 442
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 = 27.1870 E-12 cm3/molecule-sec
Half-Life = 0.393 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.721 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 : 9868 L/kg (MCI method)
Log Koc: 3.994 (MCI method)
Koc : 1.399E+004 L/kg (Kow method)
Log Koc: 4.146 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.289E-002 L/mol-sec
Kb Half-Life at pH 8: 350.415 days
Kb Half-Life at pH 7: 9.594 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -0.9365 days (HL = 0.1157 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.358 (BCF = 2.283)
Log BAF Arnot-Gobas method (upper trophic) = 0.365 (BAF = 2.316)
log Kow used: 8.21 (estimated)
Volatilization from Water:
Henry LC: 1.56E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.398E+007 hours (3.499E+006 days)
Half-Life from Model Lake : 9.161E+008 hours (3.817E+007 days)
Removal In Wastewater Treatment:
Total removal: 92.39 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.62 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 0.509 9.44 1000
Water 19.8 360 1000
Soil 74.1 720 1000
Sediment 5.53 3.24e+003 0
Persistence Time: 578 hr