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CAS Num: 000404-86-4
SMILES : O=C(NCc(ccc(O)c1OC)c1)CCCCC=CC(C)C
CHEM : 6-Nonenamide, N- (4-hydroxy-3-methoxyphenyl)methyl -8-methyl-, (E)-
MOL FOR: C18 H27 N1 O3
MOL WT : 305.42
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 465.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 196.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.32E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.76E-006 (Modified Grain method)
MP (exp database): 65 deg C
Subcooled liquid VP: 3.12E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.16E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.409
log Kow used: 4.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 88.896 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Amides
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.04E-013 atm-m3/mole (1.05E-008 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: 1.203E-009 atm-m3/mole (1.219E-004 Pa-m3/mole)
VP: 1.32E-008 mm Hg (source: MPBPVP)
WS: 4.41 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.00 (KowWin est)
Log Kaw used: -11.371 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.371
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0600
Biowin2 (Non-Linear Model) : 0.9892
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4683 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7293 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3192
Biowin6 (MITI Non-Linear Model): 0.1645
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2143
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): 4.16E-006 Pa (3.12E-008 mm Hg)
Log Koa (Koawin est ): 15.371
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.721
Octanol/air (Koa) model: 577
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.963
Mackay model : 0.983
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.6632 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 121.2632 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.129 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.058 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):
0.973 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.174E+004 L/kg (MCI method)
Log Koc: 4.070 (MCI method)
Koc : 2162 L/kg (Kow method)
Log Koc: 3.335 (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 v3.00):
Log BCF from regression-based method = 2.304 (BCF = 201.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3559 days (HL = 0.04407 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.283 (BCF = 19.2)
Log BAF Arnot-Gobas method (upper trophic) = 1.283 (BAF = 19.2)
log Kow used: 4.00 (estimated)
Volatilization from Water:
Henry LC: 1.04E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.839E+009 hours (4.099E+008 days)
Half-Life from Model Lake : 1.073E+011 hours (4.472E+009 days)
Removal In Wastewater Treatment:
Total removal: 30.06 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 29.74 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 1.7e-006 1.09 1000
Water 10.1 900 1000
Soil 83 1.8e+003 1000
Sediment 6.88 8.1e+003 0
Persistence Time: 1.98e+003 hr