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CAS Number: 49719-60-0
SMILES : O=C(ON(H)(CCO)(CCO)CCO)CCCCCCCCCCCCCCC
CHEM : Hexadecanoic acid, compd. with 2,2 ,2 -nitrotris[ethanol] (1:1)
MOL FOR: C22 H47 N1 O5
MOL WT : 405.62
------------------------------ 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) = 3.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 674.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 294.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.35E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 3.13E-018 (Modified Grain method)
Subcooled liquid VP: 2.33E-017 mm Hg (25 deg C, Mod-Grain method)
: 3.11E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.091
log Kow used: 3.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1268 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.45E-020 atm-m3/mole (9.58E-015 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: 2.464E-021 atm-m3/mole (2.496E-016 Pa-m3/mole)
VP: 2.35E-020 mm Hg (source: MPBPVP)
WS: 5.09 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.21 (KowWin est)
Log Kaw used: -17.413 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.623
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1391
Biowin2 (Non-Linear Model) : 0.9203
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0810 (weeks )
Biowin4 (Primary Survey Model) : 3.9199 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9683
Biowin6 (MITI Non-Linear Model): 0.9366
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9192
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): 3.11E-015 Pa (2.33E-017 mm Hg)
Log Koa (Koawin est ): 20.623
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.66E+008
Octanol/air (Koa) model: 1.03E+008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.1635 E-12 cm3/molecule-sec
Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.032 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 675.8 L/kg (MCI method)
Log Koc: 2.830 (MCI method)
Koc : 38.29 L/kg (Kow method)
Log Koc: 1.583 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.157E+000 L/mol-sec
Kb Half-Life at pH 8: 6.931 days
Kb Half-Life at pH 7: 69.308 days
(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) = -1.0112 days (HL = 0.09744 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.518 (BCF = 32.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.518 (BAF = 32.94)
log Kow used: 3.21 (estimated)
Volatilization from Water:
Henry LC: 9.45E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.248E+016 hours (5.199E+014 days)
Half-Life from Model Lake : 1.361E+017 hours (5.672E+015 days)
Removal In Wastewater Treatment:
Total removal: 7.93 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.79 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 0.0955 4.06 1000
Water 18.5 360 1000
Soil 80.9 720 1000
Sediment 0.468 3.24e+003 0
Persistence Time: 669 hr