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CAS Number: 58493-47-3
SMILES : CCCCCCCC(=O)NCc1cc(c(cc1)O)OC
CHEM :
MOL FOR: C16 H25 N1 O3
MOL WT : 279.38
------------------------------ 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) = 3.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 445.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.15E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.86E-007 (Modified Grain method)
Subcooled liquid VP: 1.07E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.42E-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): 24.41
log Kow used: 3.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 260.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Amides
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.68E-014 atm-m3/mole (6.77E-009 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: 3.238E-011 atm-m3/mole (3.281E-006 Pa-m3/mole)
VP: 2.15E-009 mm Hg (source: MPBPVP)
WS: 24.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.30 (KowWin est)
Log Kaw used: -11.564 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.864
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1808
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8242 (weeks )
Biowin4 (Primary Survey Model) : 4.0360 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5333
Biowin6 (MITI Non-Linear Model): 0.5022
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0876
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): 1.43E-005 Pa (1.07E-007 mm Hg)
Log Koa (Koawin est ): 14.864
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.21
Octanol/air (Koa) model: 179
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.884
Mackay model : 0.944
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.9820 E-12 cm3/molecule-sec
Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.214 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.914 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4204 L/kg (MCI method)
Log Koc: 3.624 (MCI method)
Koc : 886.4 L/kg (Kow method)
Log Koc: 2.948 (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 = 1.846 (BCF = 70.19 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6714 days (HL = 0.02131 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.966 (BCF = 9.239)
Log BAF Arnot-Gobas method (upper trophic) = 0.966 (BAF = 9.239)
log Kow used: 3.30 (estimated)
Volatilization from Water:
Henry LC: 6.68E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.465E+010 hours (6.104E+008 days)
Half-Life from Model Lake : 1.598E+011 hours (6.659E+009 days)
Removal In Wastewater Treatment:
Total removal: 9.22 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.07 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 1.3e-005 4.43 1000
Water 15.6 360 1000
Soil 82.3 720 1000
Sediment 2.04 3.24e+003 0
Persistence Time: 797 hr