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CAS Number: 145237-20-3
SMILES : CCCC=CCCCCCCCCCCC=CC=CC(=O)N1CCCCC1
CHEM :
MOL FOR: C25 H43 N1 O1
MOL WT : 373.63
------------------------------ 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) = 9.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 466.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 176.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.13E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.84E-007 (Modified Grain method)
Subcooled liquid VP: 1.93E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.57E-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): 7.981e-005
log Kow used: 9.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00086311 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.70E-006 atm-m3/mole (2.73E-001 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: 3.160E-005 atm-m3/mole (3.202E+000 Pa-m3/mole)
VP: 5.13E-009 mm Hg (source: MPBPVP)
WS: 7.98E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.07 (KowWin est)
Log Kaw used: -3.957 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.027
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8883
Biowin2 (Non-Linear Model) : 0.9036
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6176 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7832 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4564
Biowin6 (MITI Non-Linear Model): 0.2999
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8584
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): 2.57E-005 Pa (1.93E-007 mm Hg)
Log Koa (Koawin est ): 13.027
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.117
Octanol/air (Koa) model: 2.61
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.808
Mackay model : 0.903
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 150.8264 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 158.4264 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.851 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.810 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 18.264999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.264999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.506 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.089 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.856 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.265E+006 L/kg (MCI method)
Log Koc: 6.102 (MCI method)
Koc : 7.846E+005 L/kg (Kow method)
Log Koc: 5.895 (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 = 2.513 (BCF = 325.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3412 days (HL = 21.94 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.554 (BCF = 35.8)
Log BAF Arnot-Gobas method (upper trophic) = 4.232 (BAF = 1.707e+004)
log Kow used: 9.07 (estimated)
Volatilization from Water:
Henry LC: 2.7E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 421.1 hours (17.55 days)
Half-Life from Model Lake : 4756 hours (198.2 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0289 0.799 1000
Water 13.8 900 1000
Soil 69.4 1.8e+003 1000
Sediment 16.9 8.1e+003 0
Persistence Time: 1.28e+003 hr