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CAS Number:

SMILES : Cc1ccc(cc1C)C(=O)NC(CC(C)C)COC

CHEM : N-[(2R)-1-methoxy-4-methyl-2-pentanyl]-3,4-dimethylbenzamide

MOL FOR: C16 H25 N1 O2

MOL WT : 263.38

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.84

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

Boiling Pt (deg C): 396.83 (Adapted Stein & Brown method)

Melting Pt (deg C): 145.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.99E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 7.98E-005 (Modified Grain method)

Subcooled liquid VP: 9.93E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00132 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 10.43

log Kow used: 3.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 83.289 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.86E-010 atm-m3/mole (2.90E-005 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: 1.990E-008 atm-m3/mole (2.017E-003 Pa-m3/mole)

VP: 5.99E-007 mm Hg (source: MPBPVP)

WS: 10.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.84 (KowWin est)

Log Kaw used: -7.932 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.772

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5943

Biowin2 (Non-Linear Model) : 0.4218

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4045 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5264 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1630

Biowin6 (MITI Non-Linear Model): 0.0687

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.5373

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): 0.00132 Pa (9.93E-006 mm Hg)

Log Koa (Koawin est ): 11.772

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

Mackay model : 0.00227

Octanol/air (Koa) model: 0.145

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0757

Mackay model : 0.153

Octanol/air (Koa) model: 0.921

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 57.6734 E-12 cm3/molecule-sec

Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.225 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.115 (Junge-Pankow, Mackay avg)

0.921 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 370.2 L/kg (MCI method)

Log Koc: 2.568 (MCI method)

Koc : 509.9 L/kg (Kow method)

Log Koc: 2.707 (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 = 2.202 (BCF = 159.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6958 days (HL = 0.2015 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.886 (BCF = 76.88)

Log BAF Arnot-Gobas method (upper trophic) = 1.886 (BAF = 76.88)

log Kow used: 3.84 (estimated)

Volatilization from Water:

Henry LC: 2.86E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.322E+006 hours (1.384E+005 days)

Half-Life from Model Lake : 3.624E+007 hours (1.51E+006 days)

Removal In Wastewater Treatment:

Total removal: 23.33 percent

Total biodegradation: 0.27 percent

Total sludge adsorption: 23.06 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 0.00239 4.45 1000

Water 13.1 900 1000

Soil 86.6 1.8e+003 1000

Sediment 0.27 8.1e+003 0

Persistence Time: 1.76e+003 hr

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