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CAS Number: 109-28-4
SMILES : O=C(NCCCN(C)C)CCCCCCCC=CCCCCCCCC
CHEM : 9-Octadecenamide, N- 3-(dimethylamino)propyl -, (Z)-
MOL FOR: C23 H46 N2 O1
MOL WT : 366.64
------------------------------ 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) = 7.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 196.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.34E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.78E-007 (Modified Grain method)
Subcooled liquid VP: 8.6E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.15E-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): 0.003964
log Kow used: 7.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.070553 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 : 1.76E-009 atm-m3/mole (1.78E-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: 1.631E-007 atm-m3/mole (1.652E-002 Pa-m3/mole)
VP: 1.34E-009 mm Hg (source: MPBPVP)
WS: 0.00396 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.13 (KowWin est)
Log Kaw used: -7.143 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.273
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6863
Biowin2 (Non-Linear Model) : 0.5286
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3783 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5053 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5169
Biowin6 (MITI Non-Linear Model): 0.3553
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0683
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): 1.15E-005 Pa (8.6E-008 mm Hg)
Log Koa (Koawin est ): 14.273
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.262
Octanol/air (Koa) model: 46
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.904
Mackay model : 0.954
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 168.9100 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 176.5100 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.760 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.727 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.929 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.103E+005 L/kg (MCI method)
Log Koc: 5.323 (MCI method)
Koc : 5.998E+004 L/kg (Kow method)
Log Koc: 4.778 (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 = 3.461 (BCF = 2894 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2843 days (HL = 0.5197 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.757 (BCF = 57.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.817 (BAF = 65.6)
log Kow used: 7.13 (estimated)
Volatilization from Water:
Henry LC: 1.76E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.37E+005 hours (2.654E+004 days)
Half-Life from Model Lake : 6.949E+006 hours (2.895E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.89 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.12 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 0.0183 0.884 1000
Water 6.99 900 1000
Soil 48.9 1.8e+003 1000
Sediment 44.1 8.1e+003 0
Persistence Time: 1.99e+003 hr