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: 65059-61-2
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OC(C)CN(CC(O)C)CCN(C)(CC(O)C)(CC(C)OC(=O)CCCCC
CCCC=CCCCCCCC)
CHEM : 1-Propanaminium, N-[2-[bis(2-hydroxypropyl)amino]ethyl]-2-hydroxy-N-(
2-hydroxypropyl)-N-methyl-, bis[(Z)-9-octadecenoat
MOL FOR: C51 H99 N2 O6
MOL WT : 836.37
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 12.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 960.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.46E-030 (Modified Grain method)
VP (Pa, 25 deg C) : 4.61E-028 (Modified Grain method)
Subcooled liquid VP: 1.77E-026 mm Hg (25 deg C, Mod-Grain method)
: 2.36E-024 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.52e-009
log Kow used: 12.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.3637e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.35E-021 atm-m3/mole (1.36E-016 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: 2.505E-021 atm-m3/mole (2.538E-016 Pa-m3/mole)
VP: 3.46E-030 mm Hg (source: MPBPVP)
WS: 1.52E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.24 (KowWin est)
Log Kaw used: -19.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.498
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0268
Biowin2 (Non-Linear Model) : 0.9522
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2931 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6080 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6447
Biowin6 (MITI Non-Linear Model): 0.2995
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3335
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): 2.36E-024 Pa (1.77E-026 mm Hg)
Log Koa (Koawin est ): 31.498
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.27E+018
Octanol/air (Koa) model: 7.73E+018
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 = 305.6580 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 320.8580 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 25.195 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 24.002 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 63.471 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 41.256 Min (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 : 4.857E+008 L/kg (MCI method)
Log Koc: 8.686 (MCI method)
Koc : 3.88E+006 L/kg (Kow method)
Log Koc: 6.589 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.282E-002 L/mol-sec
Kb Half-Life at pH 8: 187.349 days
Kb Half-Life at pH 7: 5.129 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1092 days (HL = 0.7777 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8939)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.895)
log Kow used: 12.24 (estimated)
Volatilization from Water:
Henry LC: 1.35E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.254E+018 hours (5.226E+016 days)
Half-Life from Model Lake : 1.368E+019 hours (5.701E+017 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 0.0194 0.468 1000
Water 16.4 900 1000
Soil 78.1 1.8e+003 1000
Sediment 5.44 8.1e+003 0
Persistence Time: 1.13e+003 hr