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CAS Num: 002444-46-4

SMILES : O=C(NCc(ccc(O)c1OC)c1)CCCCCCCC

CHEM : Nonanamide, N- (4-hydroxy-3-methoxyphenyl)methyl -

MOL FOR: C17 H27 N1 O3

MOL WT : 293.41

------------------------------ 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) = 3.79

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 457.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 192.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.03E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 1.2E-007 (Modified Grain method)

Subcooled liquid VP: 5.19E-008 mm Hg (25 deg C, Mod-Grain method)

: 6.93E-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): 7.716

log Kow used: 3.79 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 79.322 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 : 8.87E-014 atm-m3/mole (8.99E-009 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: 4.518E-011 atm-m3/mole (4.578E-006 Pa-m3/mole)

VP: 9.03E-010 mm Hg (source: MPBPVP)

WS: 7.72 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.79 (KowWin est)

Log Kaw used: -11.441 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.231

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1742

Biowin2 (Non-Linear Model) : 0.9985

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7932 (weeks )

Biowin4 (Primary Survey Model) : 4.0157 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5410

Biowin6 (MITI Non-Linear Model): 0.5084

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0616

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 6.92E-006 Pa (5.19E-008 mm Hg)

Log Koa (Koawin est ): 15.231

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.434

Octanol/air (Koa) model: 418

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.94

Mackay model : 0.972

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 59.3951 E-12 cm3/molecule-sec

Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.161 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.956 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7662 L/kg (MCI method)

Log Koc: 3.884 (MCI method)

Koc : 1654 L/kg (Kow method)

Log Koc: 3.219 (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 = 2.170 (BCF = 148 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5322 days (HL = 0.02936 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.114 (BCF = 13.02)

Log BAF Arnot-Gobas method (upper trophic) = 1.114 (BAF = 13.02)

log Kow used: 3.79 (estimated)

Volatilization from Water:

Henry LC: 8.87E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.131E+010 hours (4.711E+008 days)

Half-Life from Model Lake : 1.233E+011 hours (5.139E+009 days)

Removal In Wastewater Treatment:

Total removal: 21.47 percent

Total biodegradation: 0.25 percent

Total sludge adsorption: 21.22 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 3.43e-005 4.32 1000

Water 15.3 360 1000

Soil 81.2 720 1000

Sediment 3.52 3.24e+003 0

Persistence Time: 809 hr

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