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CAS Number: 25446-78-0
SMILES : S(=O)(=O)(O([Na]))OCCOCCOCCOCCCCCCCCCCCCC
CHEM : Ethanol, 2-[2-[2-(tridecyloxy)ethoxy]ethoxy]-, hydrogen sulfate, sodi
um salt
MOL FOR: C19 H39 O7 S1 Na1
MOL WT : 434.57
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 705.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 308.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.64E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 1.02E-014 (Modified Grain method)
Subcooled liquid VP: 1.16E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.55E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 128.6
log Kow used: 1.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.024018 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.18E-013 atm-m3/mole (9.30E-008 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: 3.397E-019 atm-m3/mole (3.442E-014 Pa-m3/mole)
VP: 7.64E-017 mm Hg (source: MPBPVP)
WS: 129 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.36 (KowWin est)
Log Kaw used: -10.426 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.786
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3825
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5597 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4923 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3790
Biowin6 (MITI Non-Linear Model): 0.1239
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1348
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.55E-011 Pa (1.16E-013 mm Hg)
Log Koa (Koawin est ): 11.786
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E+005
Octanol/air (Koa) model: 0.15
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.923
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.9054 E-12 cm3/molecule-sec
Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.107 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.923 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3130 L/kg (MCI method)
Log Koc: 3.496 (MCI method)
Koc : 36.9 L/kg (Kow method)
Log Koc: 1.567 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -1.3411 days (HL = 0.0456 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.833 (BCF = 6.81)
Log BAF Arnot-Gobas method (upper trophic) = 0.833 (BAF = 6.81)
log Kow used: 2.09 (estimated)
Volatilization from Water:
Henry LC: 9.18E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.33E+009 hours (5.54E+007 days)
Half-Life from Model Lake : 1.45E+010 hours (6.043E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 0.136 4.21 1000
Water 15.9 900 1000
Soil 81.1 1.8e+003 1000
Sediment 2.85 8.1e+003 0
Persistence Time: 1.2e+003 hr