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CAS Number: 84812-94-2
SMILES : CCCCCCCCCCCNC(C)C(=O)O
CHEM : -Alanine, N-coco alkyl derivs.
MOL FOR: C14 H29 N1 O2
MOL WT : 243.39
------------------------------ 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) = 2.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 498.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 306.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.05E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.74E-009 (Modified Grain method)
Subcooled liquid VP: 2.94E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.91E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.006
log Kow used: 2.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.6556 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.57E-008 atm-m3/mole (5.64E-003 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: 3.273E-012 atm-m3/mole (3.316E-007 Pa-m3/mole)
VP: 2.05E-011 mm Hg (source: MPBPVP)
WS: 2.01 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.39 (KowWin est)
Log Kaw used: -5.643 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.033
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9666
Biowin2 (Non-Linear Model) : 0.9589
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3487 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1945 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6468
Biowin6 (MITI Non-Linear Model): 0.6418
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8173
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): 3.92E-006 Pa (2.94E-008 mm Hg)
Log Koa (Koawin est ): 8.033
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.765
Octanol/air (Koa) model: 2.65E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.965
Mackay model : 0.984
Octanol/air (Koa) model: 0.00211
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 100.5233 E-12 cm3/molecule-sec
Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.277 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.975 (Junge-Pankow, Mackay avg)
0.00211 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 651.8 L/kg (MCI method)
Log Koc: 2.814 (MCI method)
Koc : 27.17 L/kg (Kow method)
Log Koc: 1.434 (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) = -0.0657 days (HL = 0.8596 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.390 (BCF = 24.56)
Log BAF Arnot-Gobas method (upper trophic) = 1.390 (BAF = 24.56)
log Kow used: 2.39 (estimated)
Volatilization from Water:
Henry LC: 5.57E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.64E+004 hours (683.3 days)
Half-Life from Model Lake : 1.79E+005 hours (7460 days)
Removal In Wastewater Treatment:
Total removal: 2.82 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.72 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 0.362 2.55 1000
Water 26.5 208 1000
Soil 72.7 416 1000
Sediment 0.467 1.87e+003 0
Persistence Time: 296 hr