This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 52304-21-9
SMILES : S(=O)(=O)(ON(H)(H)(H)H)OCCCCCCCCCCCCCC
CHEM : 1-Tetradecanol, hydrogen sulfate, ammonium salt
MOL FOR: C14 H33 N1 O4 S1
MOL WT : 311.48
------------------------------ 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) = 4.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 535.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 228.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.26E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.02E-009 (Modified Grain method)
Subcooled liquid VP: 3.52E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.69E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.823
log Kow used: 4.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0012509 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.55E-015 atm-m3/mole (1.58E-010 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: 5.081E-012 atm-m3/mole (5.148E-007 Pa-m3/mole)
VP: 2.26E-011 mm Hg (source: MPBPVP)
WS: 1.82 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.40 (KowWin est)
Log Kaw used: -13.198 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.598
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7077
Biowin2 (Non-Linear Model) : 0.6057
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8092 (weeks )
Biowin4 (Primary Survey Model) : 3.6674 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4190
Biowin6 (MITI Non-Linear Model): 0.3524
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3389
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): 4.69E-007 Pa (3.52E-009 mm Hg)
Log Koa (Koawin est ): 17.598
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.39
Octanol/air (Koa) model: 9.73E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1
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):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.077E+004 L/kg (MCI method)
Log Koc: 4.317 (MCI method)
Koc : 3314 L/kg (Kow method)
Log Koc: 3.520 (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) = -0.3886 days (HL = 0.4087 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.212 (BCF = 162.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.212 (BAF = 162.9)
log Kow used: 4.40 (estimated)
Volatilization from Water:
Henry LC: 1.55E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.666E+011 hours (2.778E+010 days)
Half-Life from Model Lake : 7.273E+012 hours (3.03E+011 days)
Removal In Wastewater Treatment:
Total removal: 50.68 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 50.20 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 9.55e-006 14.5 1000
Water 14.1 360 1000
Soil 77.4 720 1000
Sediment 8.48 3.24e+003 0
Persistence Time: 849 hr