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CAS Number: 55819-53-9
SMILES : CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)(C)(H)OC(=O)C(O)C
CHEM : Propanoic acid, 2-hydroxy-, compd. with N-[3-(dimethylamino)propyl]oc
tadecanamide (1:1)
MOL FOR: C26 H54 N2 O4
MOL WT : 458.73
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 719.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 315.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.16E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 1.54E-018 (Modified Grain method)
Subcooled liquid VP: 2.13E-017 mm Hg (25 deg C, Mod-Grain method)
: 2.83E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.05601
log Kow used: 5.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0069272 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.77E-019 atm-m3/mole (1.80E-014 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: 1.250E-019 atm-m3/mole (1.267E-014 Pa-m3/mole)
VP: 1.16E-020 mm Hg (source: MPBPVP)
WS: 0.056 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.12 (KowWin est)
Log Kaw used: -17.140 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.260
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0065
Biowin2 (Non-Linear Model) : 0.8954
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5895 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7898 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5158
Biowin6 (MITI Non-Linear Model): 0.3932
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3448
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): 2.84E-015 Pa (2.13E-017 mm Hg)
Log Koa (Koawin est ): 22.260
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.06E+009
Octanol/air (Koa) model: 4.47E+009
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 = 52.2768 E-12 cm3/molecule-sec
Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.455 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 : 5820 L/kg (MCI method)
Log Koc: 3.765 (MCI method)
Koc : 1060 L/kg (Kow method)
Log Koc: 3.025 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.540E+001 L/mol-sec
Kb Half-Life at pH 8: 4.240 hours
Kb Half-Life at pH 7: 1.767 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5147 days (HL = 0.3057 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.102 (BCF = 126.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.102 (BAF = 126.5)
log Kow used: 5.12 (estimated)
Volatilization from Water:
Henry LC: 1.77E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.085E+015 hours (2.952E+014 days)
Half-Life from Model Lake : 7.729E+016 hours (3.22E+015 days)
Removal In Wastewater Treatment:
Total removal: 81.16 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 80.46 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 0.0697 4.91 1000
Water 12.8 900 1000
Soil 82.8 1.8e+003 1000
Sediment 4.29 8.1e+003 0
Persistence Time: 1.53e+003 hr