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CAS Number:
SMILES : CCCCCCCCC=CCCCCCCCCOC(=O)C(CCC(=O)N)NC(=O)C
CHEM :
MOL FOR: C25 H46 N2 O4
MOL WT : 438.66
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 6.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 611.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 264.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.85E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.18E-011 (Modified Grain method)
Subcooled liquid VP: 3.74E-011 mm Hg (25 deg C, Mod-Grain method)
: 4.99E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.006106
log Kow used: 6.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.11313 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.38E-011 atm-m3/mole (5.45E-006 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: 8.366E-012 atm-m3/mole (8.477E-007 Pa-m3/mole)
VP: 8.85E-014 mm Hg (source: MPBPVP)
WS: 0.00611 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.39 (KowWin est)
Log Kaw used: -8.658 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.048
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2416
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5599 (weeks-months)
Biowin4 (Primary Survey Model) : 4.1238 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8067
Biowin6 (MITI Non-Linear Model): 0.7986
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4758
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): 4.99E-009 Pa (3.74E-011 mm Hg)
Log Koa (Koawin est ): 15.048
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 602
Octanol/air (Koa) model: 274
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 = 93.3723 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 100.9723 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.375 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.271 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):
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 : 6.882E+004 L/kg (MCI method)
Log Koc: 4.838 (MCI method)
Koc : 2.315E+004 L/kg (Kow method)
Log Koc: 4.365 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.602E-004 L/mol-sec
Kb Half-Life at pH 8: 33.265 years
Kb Half-Life at pH 7: 332.653 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.510 (BCF = 323.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7063 days (HL = 0.01966 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.937 (BCF = 8.644)
Log BAF Arnot-Gobas method (upper trophic) = 0.937 (BAF = 8.645)
log Kow used: 6.39 (estimated)
Volatilization from Water:
Henry LC: 5.38E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.279E+007 hours (9.497E+005 days)
Half-Life from Model Lake : 2.486E+008 hours (1.036E+007 days)
Removal In Wastewater Treatment:
Total removal: 93.26 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.49 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 0.0338 1.2 1000
Water 9.92 900 1000
Soil 56.8 1.8e+003 1000
Sediment 33.2 8.1e+003 0
Persistence Time: 1.59e+003 hr