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CAS Number: 2673-22-5
SMILES : S(=O)(=O)(O([Na]))C(C(=O)OCCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCCC
CHEM : Butanedioic acid, sulfo-, 1,4-ditridecyl ester, sodium salt
MOL FOR: C30 H57 O7 S1 Na1
MOL WT : 584.83
------------------------------ 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) = 9.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 813.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.65E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 3.53E-018 (Modified Grain method)
Subcooled liquid VP: 1.36E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.81E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.655e-007
log Kow used: 9.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.8483e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.54E-011 atm-m3/mole (8.66E-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: 5.579E-014 atm-m3/mole (5.653E-009 Pa-m3/mole)
VP: 2.65E-020 mm Hg (source: MPBPVP)
WS: 3.65E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.01 (KowWin est)
Log Kaw used: -8.457 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.467
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1532
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0250 (weeks )
Biowin4 (Primary Survey Model) : 4.2089 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9107
Biowin6 (MITI Non-Linear Model): 0.8636
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8691
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): 1.81E-014 Pa (1.36E-016 mm Hg)
Log Koa (Koawin est ): 17.467
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.65E+008
Octanol/air (Koa) model: 7.19E+004
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 = 35.6652 E-12 cm3/molecule-sec
Half-Life = 0.300 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.599 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 : 3.615E+005 L/kg (MCI method)
Log Koc: 5.558 (MCI method)
Koc : 5.993E+005 L/kg (Kow method)
Log Koc: 5.778 (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) = -0.1016 days (HL = 0.7914 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.904)
Log BAF Arnot-Gobas method (upper trophic) = -0.037 (BAF = 0.919)
log Kow used: 11.15 (estimated)
Volatilization from Water:
Henry LC: 8.54E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.658E+007 hours (6.908E+005 days)
Half-Life from Model Lake : 1.809E+008 hours (7.536E+006 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.441 7.2 1000
Water 20.6 360 1000
Soil 74.7 720 1000
Sediment 4.19 3.24e+003 0
Persistence Time: 555 hr