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CAS Number: 31262-66-5
SMILES : CCCCCCCCCCCCNC(CC(=O)O)C(=O)O
CHEM :
MOL FOR: C16 H31 N1 O4
MOL WT : 301.43
------------------------------ 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) = 1.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 303.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.56E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.01E-008 (Modified Grain method)
Subcooled liquid VP: 9.89E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.32E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.909
log Kow used: 1.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2094 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 : 5.50E-013 atm-m3/mole (5.57E-008 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: 6.108E-012 atm-m3/mole (6.189E-007 Pa-m3/mole)
VP: 7.56E-011 mm Hg (source: MPBPVP)
WS: 4.91 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.55 (KowWin est)
Log Kaw used: -10.648 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.198
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0117
Biowin2 (Non-Linear Model) : 0.9511
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5850 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4963 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7537
Biowin6 (MITI Non-Linear Model): 0.7072
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1356
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): 1.32E-005 Pa (9.89E-008 mm Hg)
Log Koa (Koawin est ): 12.198
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.228
Octanol/air (Koa) model: 0.387
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.892
Mackay model : 0.948
Octanol/air (Koa) model: 0.969
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 106.2629 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.208 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.92 (Junge-Pankow, Mackay avg)
0.969 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6329 L/kg (MCI method)
Log Koc: 3.801 (MCI method)
Koc : 9.322 L/kg (Kow method)
Log Koc: 0.970 (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) = -0.2895 days (HL = 0.5135 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.645 (BCF = 4.416)
Log BAF Arnot-Gobas method (upper trophic) = 0.645 (BAF = 4.416)
log Kow used: 1.55 (estimated)
Volatilization from Water:
Henry LC: 5.5E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.848E+009 hours (7.701E+007 days)
Half-Life from Model Lake : 2.016E+010 hours (8.401E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 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 0.000345 2.42 1000
Water 17.7 208 1000
Soil 80.1 416 1000
Sediment 2.16 1.87e+003 0
Persistence Time: 474 hr