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CAS Number: 55852-15-8
SMILES : CC(C)CCCCCCCCCCCCCCC(=O)NCCCN(C)C
CHEM : Propanoic acid, 2-hydroxy-, compd. with N-[3-(dimethylamino)propyl]-1
6-methylheptadecanamide (1:1)
MOL FOR: C23 H48 N2 O1
MOL WT : 368.65
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 7.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 469.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.96E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.95E-007 (Modified Grain method)
Subcooled liquid VP: 1.58E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.11E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002917
log Kow used: 7.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.053741 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.00E-009 atm-m3/mole (2.02E-004 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-007 atm-m3/mole (4.987E-002 Pa-m3/mole)
VP: 2.96E-009 mm Hg (source: MPBPVP)
WS: 0.00292 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.28 (KowWin est)
Log Kaw used: -7.087 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.367
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5769
Biowin2 (Non-Linear Model) : 0.1471
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0755 (months )
Biowin4 (Primary Survey Model) : 3.2333 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4482
Biowin6 (MITI Non-Linear Model): 0.3119
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8490
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): 2.11E-005 Pa (1.58E-007 mm Hg)
Log Koa (Koawin est ): 14.367
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.142
Octanol/air (Koa) model: 57.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.837
Mackay model : 0.919
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.8562 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.108 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.878 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.769E+005 L/kg (MCI method)
Log Koc: 5.248 (MCI method)
Koc : 7.26E+004 L/kg (Kow method)
Log Koc: 4.861 (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 = 3.392 (BCF = 2467 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4239 days (HL = 0.3768 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.514 (BCF = 32.64)
Log BAF Arnot-Gobas method (upper trophic) = 1.554 (BAF = 35.82)
log Kow used: 7.28 (estimated)
Volatilization from Water:
Henry LC: 2E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.621E+005 hours (2.342E+004 days)
Half-Life from Model Lake : 6.132E+006 hours (2.555E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.94 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.16 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 0.0213 2.22 1000
Water 5.65 1.44e+003 1000
Soil 58.3 2.88e+003 1000
Sediment 36.1 1.3e+004 0
Persistence Time: 3.13e+003 hr