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CAS Number: 25054-76-6
SMILES : O=C(NCCCN1(CC(=O)O1)(C)C)CCCCCCCC=CCCCCCCCC
CHEM : 1-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3-[(1-oxo-9-octadecen
yl)amino]-, hydroxide, inner salt, (Z)-
MOL FOR: C25 H48 N2 O3
MOL WT : 424.67
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 726.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 318.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.65E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 2.2E-015 (Modified Grain method)
Subcooled liquid VP: 3.31E-014 mm Hg (25 deg C, Mod-Grain method)
: 4.41E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.152
log Kow used: 2.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0011738 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.04E-018 atm-m3/mole (9.15E-013 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: 1.131E-018 atm-m3/mole (1.146E-013 Pa-m3/mole)
VP: 1.65E-017 mm Hg (source: MPBPVP)
WS: 8.15 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.84 (KowWin est)
Log Kaw used: -15.432 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.272
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8639
Biowin2 (Non-Linear Model) : 0.8196
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5048 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7095 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4395
Biowin6 (MITI Non-Linear Model): 0.2809
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5512
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): 4.41E-012 Pa (3.31E-014 mm Hg)
Log Koa (Koawin est ): 18.272
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.8E+005
Octanol/air (Koa) model: 4.59E+005
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 = 103.6640 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 111.2640 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.238 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.154 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 : 2.388E+004 L/kg (MCI method)
Log Koc: 4.378 (MCI method)
Koc : 142.6 L/kg (Kow method)
Log Koc: 2.154 (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 = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8754 days (HL = 0.1332 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.484 (BCF = 30.48)
Log BAF Arnot-Gobas method (upper trophic) = 1.484 (BAF = 30.48)
log Kow used: 2.84 (estimated)
Volatilization from Water:
Henry LC: 9.04E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.335E+014 hours (5.561E+012 days)
Half-Life from Model Lake : 1.456E+015 hours (6.067E+013 days)
Removal In Wastewater Treatment:
Total removal: 4.54 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.42 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 0.00366 1.14 1000
Water 9.54 900 1000
Soil 77.4 1.8e+003 1000
Sediment 13.1 8.1e+003 0
Persistence Time: 1.99e+003 hr