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CAS Number: 175357-18-3
SMILES : CCCCCCCCC=CC(=O)NC(Cc1ccccc1)C(=O)O
CHEM :
MOL FOR: C20 H29 N1 O3
MOL WT : 331.46
------------------------------ 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) = 5.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 512.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.51E-008 (Modified Grain method)
Subcooled liquid VP: 1.32E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.75E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2348
log Kow used: 5.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6116 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylamides-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.35E-012 atm-m3/mole (2.38E-007 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: 2.099E-010 atm-m3/mole (2.127E-005 Pa-m3/mole)
VP: 1.13E-010 mm Hg (source: MPBPVP)
WS: 0.235 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.31 (KowWin est)
Log Kaw used: -10.017 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.327
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1638
Biowin2 (Non-Linear Model) : 0.9971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0226 (weeks )
Biowin4 (Primary Survey Model) : 4.1660 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3273
Biowin6 (MITI Non-Linear Model): 0.1732
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4540
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): 1.76E-006 Pa (1.32E-008 mm Hg)
Log Koa (Koawin est ): 15.327
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.7
Octanol/air (Koa) model: 521
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.984
Mackay model : 0.993
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.6216 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 51.2816 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.640 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.503 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.988 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6271 L/kg (MCI method)
Log Koc: 3.797 (MCI method)
Koc : 1168 L/kg (Kow method)
Log Koc: 3.067 (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) = -0.3732 days (HL = 0.4235 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.236 (BCF = 172.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.237 (BAF = 172.5)
log Kow used: 5.31 (estimated)
Volatilization from Water:
Henry LC: 2.35E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.536E+008 hours (1.89E+007 days)
Half-Life from Model Lake : 4.948E+009 hours (2.062E+008 days)
Removal In Wastewater Treatment:
Total removal: 85.36 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.63 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 0.00387 4.76 1000
Water 15.5 360 1000
Soil 81.6 720 1000
Sediment 2.92 3.24e+003 0
Persistence Time: 799 hr