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CAS Number: 3546-96-1
SMILES : O([Na])C(=O)CCNCCCCCCCCCCCC
CHEM : .beta.-Alanine, N-dodecyl-, monosodium salt
MOL FOR: C15 H30 N1 O2 Na1
MOL WT : 279.40
------------------------------ 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) = 1.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 564.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 242.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.63E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 3.5E-010 (Modified Grain method)
Subcooled liquid VP: 6.02E-010 mm Hg (25 deg C, Mod-Grain method)
: 8.03E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.668e+004
log Kow used: 1.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.717 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.72E-009 atm-m3/mole (3.77E-004 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: 5.797E-017 atm-m3/mole (5.873E-012 Pa-m3/mole)
VP: 2.63E-012 mm Hg (source: MPBPVP)
WS: 1.67E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.16 (KowWin est)
Log Kaw used: -6.818 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.978
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9599
Biowin2 (Non-Linear Model) : 0.9503
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3177 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1743 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8036
Biowin6 (MITI Non-Linear Model): 0.8245
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1407
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 8.03E-008 Pa (6.02E-010 mm Hg)
Log Koa (Koawin est ): 7.978
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 37.4
Octanol/air (Koa) model: 2.33E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 0.00186
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.7577 E-12 cm3/molecule-sec
Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.300 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.00186 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1322 L/kg (MCI method)
Log Koc: 3.121 (MCI method)
Koc : 5.673 L/kg (Kow method)
Log Koc: 0.754 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7076 days (HL = 0.196 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.791 (BCF = 6.185)
Log BAF Arnot-Gobas method (upper trophic) = 0.791 (BAF = 6.185)
log Kow used: 1.77 (estimated)
Volatilization from Water:
Henry LC: 3.72E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.631E+005 hours (1.096E+004 days)
Half-Life from Model Lake : 2.87E+006 hours (1.196E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.364 2.6 1000
Water 26.1 208 1000
Soil 72.7 416 1000
Sediment 0.8 1.87e+003 0
Persistence Time: 298 hr