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CAS Number: 1382749-08-7
SMILES : CCOCCCNC(=O)c1c(ccc(c1)NC(=O)C=Cc2ccccc2)N3CCC(CC3)Cc4ccccc4
CHEM :
MOL FOR: C33 H39 N3 O3
MOL WT : 525.70
------------------------------ 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) = 7.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 755.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 332.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.75E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 2.33E-016 (Modified Grain method)
Subcooled liquid VP: 5.27E-015 mm Hg (25 deg C, Mod-Grain method)
: 7.02E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0002935
log Kow used: 7.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0027764 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylamides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.00E-017 atm-m3/mole (1.02E-012 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: 4.124E-015 atm-m3/mole (4.179E-010 Pa-m3/mole)
VP: 1.75E-018 mm Hg (source: MPBPVP)
WS: 0.000293 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.29 (KowWin est)
Log Kaw used: -15.388 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.678
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6758
Biowin2 (Non-Linear Model) : 0.3657
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6347 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1437 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3290
Biowin6 (MITI Non-Linear Model): 0.0004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.1211
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): 7.03E-013 Pa (5.27E-015 mm Hg)
Log Koa (Koawin est ): 22.678
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.27E+006
Octanol/air (Koa) model: 1.17E+010
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 = 276.1053 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 278.7653 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 27.892 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 27.626 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 2.394E+005 L/kg (MCI method)
Log Koc: 5.379 (MCI method)
Koc : 3.351E+004 L/kg (Kow method)
Log Koc: 4.525 (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 = 3.984 (BCF = 9638 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8905 days (HL = 0.1287 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.063 (BCF = 11.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.068 (BAF = 11.7)
log Kow used: 7.29 (estimated)
Volatilization from Water:
Henry LC: 1E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.342E+014 hours (5.593E+012 days)
Half-Life from Model Lake : 1.464E+015 hours (6.102E+013 days)
Removal In Wastewater Treatment:
Total removal: 93.94 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.16 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 0.00289 0.898 1000
Water 2.42 4.32e+003 1000
Soil 65.6 8.64e+003 1000
Sediment 32 3.89e+004 0
Persistence Time: 8.67e+003 hr