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CAS Number: 45267-19-4
SMILES : O=C(NCCCN(C)C)CCCCCCCCCCCCC
CHEM : Tetradecanamide, N- 3-(dimethylamino)propyl -
MOL FOR: C19 H40 N2 O1
MOL WT : 312.54
------------------------------ 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) = 5.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 430.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 165.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.39E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 7.18E-006 (Modified Grain method)
Subcooled liquid VP: 1.51E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000201 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2609
log Kow used: 5.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.8232 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 : 6.43E-010 atm-m3/mole (6.52E-005 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: 8.496E-008 atm-m3/mole (8.608E-003 Pa-m3/mole)
VP: 5.39E-008 mm Hg (source: MPBPVP)
WS: 0.261 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.39 (KowWin est)
Log Kaw used: -7.580 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.970
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7121
Biowin2 (Non-Linear Model) : 0.7074
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4978 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5833 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5666
Biowin6 (MITI Non-Linear Model): 0.5125
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9732
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): 0.000201 Pa (1.51E-006 mm Hg)
Log Koa (Koawin est ): 12.970
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0149
Octanol/air (Koa) model: 2.29
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.35
Mackay model : 0.544
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 110.2124 E-12 cm3/molecule-sec
Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.165 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.447 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.907E+004 L/kg (MCI method)
Log Koc: 4.280 (MCI method)
Koc : 6539 L/kg (Kow method)
Log Koc: 3.816 (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 = 1.846 (BCF = 70.13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9293 days (HL = 0.1177 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.686 (BCF = 48.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.687 (BAF = 48.59)
log Kow used: 5.39 (estimated)
Volatilization from Water:
Henry LC: 6.43E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.61E+006 hours (6.707E+004 days)
Half-Life from Model Lake : 1.756E+007 hours (7.317E+005 days)
Removal In Wastewater Treatment:
Total removal: 86.73 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 85.99 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 0.00661 2.33 1000
Water 9.88 900 1000
Soil 79.4 1.8e+003 1000
Sediment 10.7 8.1e+003 0
Persistence Time: 1.95e+003 hr