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CAS Number: 30664-77-8
SMILES : CCCCCCCCCC(=O)NC(Cc1ccc(cc1)O)C(=O)O
CHEM :
MOL FOR: C19 H29 N1 O4
MOL WT : 335.45
------------------------------ 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) = 4.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 532.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 227.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.07E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 4.09E-010 (Modified Grain method)
Subcooled liquid VP: 4.59E-010 mm Hg (25 deg C, Mod-Grain method)
: 6.12E-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): 3.738
log Kow used: 4.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 251.29 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols-acid
Amides -acid
Phenol Amines -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.92E-016 atm-m3/mole (3.97E-011 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: 3.625E-013 atm-m3/mole (3.673E-008 Pa-m3/mole)
VP: 3.07E-012 mm Hg (source: MPBPVP)
WS: 3.74 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.55 (KowWin est)
Log Kaw used: -13.795 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.345
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1496
Biowin2 (Non-Linear Model) : 0.9927
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0481 (weeks )
Biowin4 (Primary Survey Model) : 4.1950 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4084
Biowin6 (MITI Non-Linear Model): 0.2813
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3230
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): 6.12E-008 Pa (4.59E-010 mm Hg)
Log Koa (Koawin est ): 18.345
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 49
Octanol/air (Koa) model: 5.43E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 68.9729 E-12 cm3/molecule-sec
Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.861 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 4419 L/kg (MCI method)
Log Koc: 3.645 (MCI method)
Koc : 651.2 L/kg (Kow method)
Log Koc: 2.814 (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) = -0.9252 days (HL = 0.1188 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.703 (BCF = 50.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.703 (BAF = 50.47)
log Kow used: 4.55 (estimated)
Volatilization from Water:
Henry LC: 3.92E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.736E+012 hours (1.14E+011 days)
Half-Life from Model Lake : 2.984E+013 hours (1.243E+012 days)
Removal In Wastewater Treatment:
Total removal: 58.63 percent
Total biodegradation: 0.54 percent
Total sludge adsorption: 58.09 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 1.95e-005 3.72 1000
Water 15.6 360 1000
Soil 82.3 720 1000
Sediment 2.13 3.24e+003 0
Persistence Time: 798 hr