This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 147732-57-8
SMILES : CCCCCCCCC=CCCCCCCCC(=O)NC(Cc1ccc(cc1)O)C(=O)O
CHEM :
MOL FOR: C27 H43 N1 O4
MOL WT : 445.65
------------------------------ 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) = 8.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 628.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 272.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.66E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 2.22E-013 (Modified Grain method)
Subcooled liquid VP: 8.87E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.18E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0005275
log Kow used: 8.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.037344 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 : 3.33E-015 atm-m3/mole (3.37E-010 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: 1.845E-012 atm-m3/mole (1.870E-007 Pa-m3/mole)
VP: 1.66E-015 mm Hg (source: MPBPVP)
WS: 0.000527 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.27 (KowWin est)
Log Kaw used: -12.866 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.136
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0971
Biowin2 (Non-Linear Model) : 0.9659
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8046 (weeks )
Biowin4 (Primary Survey Model) : 4.0360 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3895
Biowin6 (MITI Non-Linear Model): 0.1846
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3141
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): 1.18E-010 Pa (8.87E-013 mm Hg)
Log Koa (Koawin est ): 21.136
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.54E+004
Octanol/air (Koa) model: 3.36E+008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 133.3228 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 140.9228 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.963 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.911 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 5.377E+005 L/kg (MCI method)
Log Koc: 5.731 (MCI method)
Koc : 7.437E+004 L/kg (Kow method)
Log Koc: 4.871 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2764 days (HL = 1.89 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.315 (BCF = 20.66)
Log BAF Arnot-Gobas method (upper trophic) = 2.148 (BAF = 140.5)
log Kow used: 8.27 (estimated)
Volatilization from Water:
Henry LC: 3.33E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.712E+011 hours (1.547E+010 days)
Half-Life from Model Lake : 4.049E+012 hours (1.687E+011 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0418 1.01 1000
Water 14.7 360 1000
Soil 64.2 720 1000
Sediment 21.1 3.24e+003 0
Persistence Time: 720 hr