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CAS Number: 1191-50-0
SMILES : S(=O)(=O)(O([Na]))OCCCCCCCCCCCCCC
CHEM : 1-TETRADECANOL, HYDROGEN SULFATE, SODIUM SALT
MOL FOR: C14 H29 O4 S1 Na1
MOL WT : 316.43
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 611.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 264.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.56E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.14E-011 (Modified Grain method)
Subcooled liquid VP: 3.64E-011 mm Hg (25 deg C, Mod-Grain method)
: 4.85E-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): 51.17
log Kow used: 2.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0012708 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.25E-007 atm-m3/mole (3.29E-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: 6.965E-016 atm-m3/mole (7.057E-011 Pa-m3/mole)
VP: 8.56E-014 mm Hg (source: MPBPVP)
WS: 51.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.67 (KowWin est)
Log Kaw used: -4.877 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.547
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7158
Biowin2 (Non-Linear Model) : 0.6618
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8468 (weeks )
Biowin4 (Primary Survey Model) : 3.6920 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4790
Biowin6 (MITI Non-Linear Model): 0.4081
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7767
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): 4.85E-009 Pa (3.64E-011 mm Hg)
Log Koa (Koawin est ): 7.547
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 618
Octanol/air (Koa) model: 8.65E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.000691
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.6638 E-12 cm3/molecule-sec
Half-Life = 0.606 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.266 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.000691 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.06E+004 L/kg (MCI method)
Log Koc: 4.025 (MCI method)
Koc : 365.9 L/kg (Kow method)
Log Koc: 2.563 (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) = -0.7087 days (HL = 0.1956 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.798 (BCF = 62.84)
Log BAF Arnot-Gobas method (upper trophic) = 1.798 (BAF = 62.84)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 3.25E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3206 hours (133.6 days)
Half-Life from Model Lake : 3.513E+004 hours (1464 days)
Removal In Wastewater Treatment:
Total removal: 3.70 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.58 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.626 14.5 1000
Water 18.9 360 1000
Soil 74.5 720 1000
Sediment 5.97 3.24e+003 0
Persistence Time: 608 hr