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CAS Number: 14960-08-8
SMILES : O=C(O)CCNCCCCCCCCCCCCCC
CHEM : .beta.-Alanine, N-tetradecyl-
MOL FOR: C17 H35 N1 O2
MOL WT : 285.47
------------------------------ 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) = 2.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 540.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 312.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.48E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.97E-010 (Modified Grain method)
Subcooled liquid VP: 2.53E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.37E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5607
log Kow used: 2.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.4128 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 : 6.53E-009 atm-m3/mole (6.62E-004 Pa-m3/mole)
Group Method: 1.62E-009 atm-m3/mole (1.64E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.915E-013 atm-m3/mole (1.005E-007 Pa-m3/mole)
VP: 1.48E-012 mm Hg (source: MPBPVP)
WS: 0.561 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (KowWin est)
Log Kaw used: -6.574 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.334
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9466
Biowin2 (Non-Linear Model) : 0.9277
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2557 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1338 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8190
Biowin6 (MITI Non-Linear Model): 0.8315
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1927
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): 3.37E-007 Pa (2.53E-009 mm Hg)
Log Koa (Koawin est ): 9.334
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.89
Octanol/air (Koa) model: 0.00053
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 0.0407
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.6093 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.251 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.0407 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4391 L/kg (MCI method)
Log Koc: 3.643 (MCI method)
Koc : 43.53 L/kg (Kow method)
Log Koc: 1.639 (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) = 0.0073 days (HL = 1.017 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.727 (BCF = 53.28)
Log BAF Arnot-Gobas method (upper trophic) = 1.727 (BAF = 53.29)
log Kow used: 2.76 (estimated)
Volatilization from Water:
Henry LC: 1.62E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.106E+005 hours (2.544E+004 days)
Half-Life from Model Lake : 6.662E+006 hours (2.776E+005 days)
Removal In Wastewater Treatment:
Total removal: 4.10 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.99 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 0.345 2.5 1000
Water 25.5 208 1000
Soil 71.9 416 1000
Sediment 2.22 1.87e+003 0
Persistence Time: 303 hr