This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 1319128-52-3
SMILES : CCCCCCCCCCCCCCC(C(C(COC(=O)C1CCCN1)NC(=O)CCCCCCCC=CCCCCCCCC)O)O
CHEM :
MOL FOR: C41 H78 N2 O5
MOL WT : 679.09
------------------------------ 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) = 11.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 796.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.71E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 2.27E-022 (Modified Grain method)
Subcooled liquid VP: 8.74E-021 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.435e-009
log Kow used: 11.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.362e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.77E-015 atm-m3/mole (2.81E-010 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: 4.448E-016 atm-m3/mole (4.507E-011 Pa-m3/mole)
VP: 1.71E-024 mm Hg (source: MPBPVP)
WS: 3.43E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.88 (KowWin est)
Log Kaw used: -12.946 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.826
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4967
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7255 (weeks-months)
Biowin4 (Primary Survey Model) : 4.1427 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8342
Biowin6 (MITI Non-Linear Model): 0.5938
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1492
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): 1.17E-018 Pa (8.74E-021 mm Hg)
Log Koa (Koawin est ): 24.826
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.57E+012
Octanol/air (Koa) model: 1.64E+012
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 = 212.5921 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 220.1921 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.604 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.583 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 : 1.763E+007 L/kg (MCI method)
Log Koc: 7.246 (MCI method)
Koc : 3.457E+006 L/kg (Kow method)
Log Koc: 6.539 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.935E-004 L/mol-sec
Kb Half-Life at pH 8: 24.581 years
Kb Half-Life at pH 7: 245.806 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.135 (BCF = 13.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4627 days (HL = 2.902 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.9005)
Log BAF Arnot-Gobas method (upper trophic) = 0.011 (BAF = 1.026)
log Kow used: 11.88 (estimated)
Volatilization from Water:
Henry LC: 2.77E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.508E+011 hours (2.295E+010 days)
Half-Life from Model Lake : 6.009E+012 hours (2.504E+011 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0326 0.769 1000
Water 17.4 900 1000
Soil 82.1 1.8e+003 1000
Sediment 0.483 8.1e+003 0
Persistence Time: 1.08e+003 hr