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CAS Number: 7381-01-3
SMILES : S(=O)(=O)(O([Na]))CCOC(=O)CCCCCCCCCCC
CHEM : Dodecanoic acid, 2-sulfoethyl ester, sodium salt
MOL FOR: C14 H27 O5 S1 Na1
MOL WT : 330.42
------------------------------ 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) = 0.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 625.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 271.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.02E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 4.03E-012 (Modified Grain method)
Subcooled liquid VP: 1.55E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.07E-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): 3598
log Kow used: 0.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.3789 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.79E-010 atm-m3/mole (6.88E-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: 3.649E-018 atm-m3/mole (3.698E-013 Pa-m3/mole)
VP: 3.02E-014 mm Hg (source: MPBPVP)
WS: 3.6E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.41 (KowWin est)
Log Kaw used: -7.557 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.967
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9917
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1487 (weeks )
Biowin4 (Primary Survey Model) : 4.0779 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7317
Biowin6 (MITI Non-Linear Model): 0.7757
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9225
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): 2.07E-009 Pa (1.55E-011 mm Hg)
Log Koa (Koawin est ): 7.967
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.45E+003
Octanol/air (Koa) model: 2.28E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.00182
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.9636 E-12 cm3/molecule-sec
Half-Life = 0.670 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.040 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.00182 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 170.4 L/kg (MCI method)
Log Koc: 2.231 (MCI method)
Koc : 12.2 L/kg (Kow method)
Log Koc: 1.086 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 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) = -1.7320 days (HL = 0.01854 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.796 (BCF = 6.258)
Log BAF Arnot-Gobas method (upper trophic) = 0.796 (BAF = 6.258)
log Kow used: 2.56 (estimated)
Volatilization from Water:
Henry LC: 6.79E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.567E+006 hours (6.531E+004 days)
Half-Life from Model Lake : 1.71E+007 hours (7.125E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.71 16.1 1000
Water 22.4 360 1000
Soil 76.7 720 1000
Sediment 0.19 3.24e+003 0
Persistence Time: 565 hr