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CAS Number: 59272-84-3
SMILES : O=C(NCCCN1(CC(=O)O1)(C)C)CCCCCCCCCCCCC
CHEM : 1-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3-[(1-oxotetradecyl)a
mino]-, hydroxide, inner salt
MOL FOR: C21 H42 N2 O3
MOL WT : 370.58
------------------------------ 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) = 1.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 676.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 294.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.14E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 9.52E-014 (Modified Grain method)
Subcooled liquid VP: 7.23E-013 mm Hg (25 deg C, Mod-Grain method)
: 9.63E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 549.4
log Kow used: 1.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.065114 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.31E-018 atm-m3/mole (3.35E-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: 6.337E-019 atm-m3/mole (6.421E-014 Pa-m3/mole)
VP: 7.14E-016 mm Hg (source: MPBPVP)
WS: 549 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.09 (KowWin est)
Log Kaw used: -15.869 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.959
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8897
Biowin2 (Non-Linear Model) : 0.9073
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6244 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7876 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4892
Biowin6 (MITI Non-Linear Model): 0.4269
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4561
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): 9.64E-011 Pa (7.23E-013 mm Hg)
Log Koa (Koawin est ): 16.959
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.11E+004
Octanol/air (Koa) model: 2.23E+004
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 = 44.9663 E-12 cm3/molecule-sec
Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.854 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 2165 L/kg (MCI method)
Log Koc: 3.336 (MCI method)
Koc : 15.35 L/kg (Kow method)
Log Koc: 1.186 (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) = -1.5204 days (HL = 0.03017 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.195 (BCF = 1.568)
Log BAF Arnot-Gobas method (upper trophic) = 0.195 (BAF = 1.568)
log Kow used: 1.09 (estimated)
Volatilization from Water:
Henry LC: 3.31E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.405E+014 hours (1.419E+013 days)
Half-Life from Model Lake : 3.715E+015 hours (1.548E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 6.55e-005 5.71 1000
Water 11.3 900 1000
Soil 87.3 1.8e+003 1000
Sediment 1.39 8.1e+003 0
Persistence Time: 1.86e+003 hr