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CAS Number: 3026-63-9
SMILES : S(=O)(=O)(O([Na]))OCCCCCCCCCCCCC
CHEM : 1-Tridecanol, hydrogen sulfate, sodium salt
MOL FOR: C13 H27 O4 S1 Na1
MOL WT : 302.41
------------------------------ 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) = 2.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 600.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 259.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.01E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.68E-011 (Modified Grain method)
Subcooled liquid VP: 7.32E-011 mm Hg (25 deg C, Mod-Grain method)
: 9.76E-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): 162.5
log Kow used: 2.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0041822 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.45E-007 atm-m3/mole (2.48E-002 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: 4.922E-016 atm-m3/mole (4.987E-011 Pa-m3/mole)
VP: 2.01E-013 mm Hg (source: MPBPVP)
WS: 163 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.18 (KowWin est)
Log Kaw used: -4.999 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.179
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7225
Biowin2 (Non-Linear Model) : 0.7048
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8778 (weeks )
Biowin4 (Primary Survey Model) : 3.7122 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4713
Biowin6 (MITI Non-Linear Model): 0.4021
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7507
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): 9.76E-009 Pa (7.32E-011 mm Hg)
Log Koa (Koawin est ): 7.179
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 307
Octanol/air (Koa) model: 3.71E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.000296
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.2508 E-12 cm3/molecule-sec
Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.898 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.000296 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5814 L/kg (MCI method)
Log Koc: 3.764 (MCI method)
Koc : 196.1 L/kg (Kow method)
Log Koc: 2.292 (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) = -0.8478 days (HL = 0.142 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.535 (BCF = 34.31)
Log BAF Arnot-Gobas method (upper trophic) = 1.535 (BAF = 34.31)
log Kow used: 2.91 (estimated)
Volatilization from Water:
Henry LC: 2.45E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4157 hours (173.2 days)
Half-Life from Model Lake : 4.55E+004 hours (1896 days)
Removal In Wastewater Treatment:
Total removal: 2.46 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.35 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.665 15.8 1000
Water 19.5 360 1000
Soil 76.4 720 1000
Sediment 3.46 3.24e+003 0
Persistence Time: 598 hr