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CAS Number: 4016-22-2
SMILES : S(=O)(=O)(O([Na]))C(CCCCCCCCCCCC)C(=O)OC
CHEM : Tetradecanoic acid, 2-sulfo-, 1-methyl ester, sodium salt
MOL FOR: C15 H29 O5 S1 Na1
MOL WT : 344.45
------------------------------ 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) = 3.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 630.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 273.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.15E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 2.87E-012 (Modified Grain method)
Subcooled liquid VP: 1.17E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.56E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.39
log Kow used: 3.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.19223 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.02E-010 atm-m3/mole (9.14E-005 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: 7.010E-015 atm-m3/mole (7.103E-010 Pa-m3/mole)
VP: 2.15E-014 mm Hg (source: MPBPVP)
WS: 1.39 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.08 (KowWin est)
Log Kaw used: -7.433 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.513
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9850
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1177 (weeks )
Biowin4 (Primary Survey Model) : 4.0577 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5903
Biowin6 (MITI Non-Linear Model): 0.5808
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6511
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): 1.56E-009 Pa (1.17E-011 mm Hg)
Log Koa (Koawin est ): 10.513
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E+003
Octanol/air (Koa) model: 0.008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.39
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.4039 E-12 cm3/molecule-sec
Half-Life = 0.652 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.824 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.39 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 301.6 L/kg (MCI method)
Log Koc: 2.479 (MCI method)
Koc : 365.7 L/kg (Kow method)
Log Koc: 2.563 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec
Kb Half-Life at pH 8: 173.333 days
Kb Half-Life at pH 7: 4.746 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) = -0.9184 days (HL = 0.1207 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.703 (BCF = 50.48)
Log BAF Arnot-Gobas method (upper trophic) = 1.703 (BAF = 50.49)
log Kow used: 5.23 (estimated)
Volatilization from Water:
Henry LC: 9.02E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.205E+006 hours (5.019E+004 days)
Half-Life from Model Lake : 1.314E+007 hours (5.476E+005 days)
Removal In Wastewater Treatment:
Total removal: 6.43 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.30 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 0.693 15.6 1000
Water 21.5 360 1000
Soil 77.5 720 1000
Sediment 0.282 3.24e+003 0
Persistence Time: 570 hr