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CAS Number: 4016-24-4
SMILES : S(=O)(=O)(O([Na]))C(CCCCCCCCCCCCCC)C(=O)OC
CHEM : Hexadecanoic acid, 2-sulfo-, 1-methyl ester, sodium salt
MOL FOR: C17 H33 O5 S1 Na1
MOL WT : 372.50
------------------------------ 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) = 4.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 653.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 284.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.84E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 5.12E-013 (Modified Grain method)
Subcooled liquid VP: 2.86E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.82E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1361
log Kow used: 4.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.01753 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.59E-009 atm-m3/mole (1.61E-004 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: 1.383E-014 atm-m3/mole (1.401E-009 Pa-m3/mole)
VP: 3.84E-015 mm Hg (source: MPBPVP)
WS: 0.136 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.06 (KowWin est)
Log Kaw used: -7.187 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.247
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9717
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0557 (weeks )
Biowin4 (Primary Survey Model) : 4.0172 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6056
Biowin6 (MITI Non-Linear Model): 0.5927
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7031
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): 3.81E-010 Pa (2.86E-012 mm Hg)
Log Koa (Koawin est ): 11.247
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.87E+003
Octanol/air (Koa) model: 0.0434
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.776
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.2300 E-12 cm3/molecule-sec
Half-Life = 0.556 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.675 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.776 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1002 L/kg (MCI method)
Log Koc: 3.001 (MCI method)
Koc : 1274 L/kg (Kow method)
Log Koc: 3.105 (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) = -0.6401 days (HL = 0.2291 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.865 (BCF = 73.29)
Log BAF Arnot-Gobas method (upper trophic) = 1.867 (BAF = 73.62)
log Kow used: 6.21 (estimated)
Volatilization from Water:
Henry LC: 1.59E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.107E+005 hours (2.961E+004 days)
Half-Life from Model Lake : 7.753E+006 hours (3.23E+005 days)
Removal In Wastewater Treatment:
Total removal: 32.88 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 32.54 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 0.636 13.3 1000
Water 20.9 360 1000
Soil 77.8 720 1000
Sediment 0.738 3.24e+003 0
Persistence Time: 570 hr