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CAS Number: 1138395-10-4
SMILES : C1CC1CNC(=O)CCCC=CCC2C(CC(C2C=CC(CCc3ccccc3)O)O)O
CHEM :
MOL FOR: C27 H39 N1 O4
MOL WT : 441.62
------------------------------ 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) = 4.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 641.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 278.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.17E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 6.89E-017 (Modified Grain method)
Subcooled liquid VP: 3.28E-016 mm Hg (25 deg C, Mod-Grain method)
: 4.37E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1427
log Kow used: 4.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.7862 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.39E-015 atm-m3/mole (2.42E-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: 2.105E-018 atm-m3/mole (2.133E-013 Pa-m3/mole)
VP: 5.17E-019 mm Hg (source: MPBPVP)
WS: 0.143 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.77 (KowWin est)
Log Kaw used: -13.010 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.780
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4064
Biowin2 (Non-Linear Model) : 0.9943
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5961 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7407 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3858
Biowin6 (MITI Non-Linear Model): 0.0393
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1810
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): 4.37E-014 Pa (3.28E-016 mm Hg)
Log Koa (Koawin est ): 17.780
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.86E+007
Octanol/air (Koa) model: 1.48E+005
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 = 165.1993 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 180.3993 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.777 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.711 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 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 : 6.556E+004 L/kg (MCI method)
Log Koc: 4.817 (MCI method)
Koc : 518.9 L/kg (Kow method)
Log Koc: 2.715 (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 = 2.557 (BCF = 360.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1405 days (HL = 0.07235 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.495 (BCF = 31.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.495 (BAF = 31.25)
log Kow used: 4.77 (estimated)
Volatilization from Water:
Henry LC: 2.39E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.148E+011 hours (2.145E+010 days)
Half-Life from Model Lake : 5.616E+012 hours (2.34E+011 days)
Removal In Wastewater Treatment:
Total removal: 69.10 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 68.48 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 0.0183 0.629 1000
Water 9.78 900 1000
Soil 55.5 1.8e+003 1000
Sediment 34.7 8.1e+003 0
Persistence Time: 1.6e+003 hr