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CAS Number: 134-62-3

SMILES : O=C(N(CC)CC)c(cccc1C)c1

CHEM : Benzamide, N,N-diethyl-3-methyl-

MOL FOR: C12 H17 N1 O1

MOL WT : 191.28

------------------------------ 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) = 2.26

Log Kow (Exper. database match) = 2.18

Exper. Ref: SANGSTER (1993)

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

Boiling Pt (deg C): 308.11 (Adapted Stein & Brown method)

Melting Pt (deg C): 85.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00331 (Modified Grain method)

VP (Pa, 25 deg C) : 0.442 (Modified Grain method)

MP (exp database): -45 deg C

BP (exp database): 290 deg C

VP (exp database): 2.00E-03 mm Hg (2.67E-001 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 666

log Kow used: 2.18 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 173.52 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 2.08E-008 atm-m3/mole (2.10E-003 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: 1.251E-006 atm-m3/mole (1.267E-001 Pa-m3/mole)

VP: 0.00331 mm Hg (source: MPBPVP)

WS: 666 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.18 (exp database)

Log Kaw used: -6.070 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.250

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9213

Biowin2 (Non-Linear Model) : 0.9724

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6474 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7087 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4437

Biowin6 (MITI Non-Linear Model): 0.3954

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5924

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): 0.267 Pa (0.002 mm Hg)

Log Koa (Koawin est ): 8.250

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

Mackay model : 1.13E-005

Octanol/air (Koa) model: 4.37E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000406

Mackay model : 0.000899

Octanol/air (Koa) model: 0.00348

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 25.3083 E-12 cm3/molecule-sec

Half-Life = 0.423 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.072 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000653 (Junge-Pankow, Mackay avg)

0.00348 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 113.4 L/kg (MCI method)

Log Koc: 2.055 (MCI method)

Koc : 72.12 L/kg (Kow method)

Log Koc: 1.858 (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 = 1.105 (BCF = 12.75 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6855 days (HL = 0.2063 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.124 (BCF = 13.3)

Log BAF Arnot-Gobas method (upper trophic) = 1.124 (BAF = 13.3)

log Kow used: 2.18 (expkow database)

Volatilization from Water:

Henry LC: 2.08E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.893E+004 hours (1622 days)

Half-Life from Model Lake : 4.248E+005 hours (1.77E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.45 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.35 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 0.126 10.1 1000

Water 18.6 900 1000

Soil 81.1 1.8e+003 1000

Sediment 0.137 8.1e+003 0

Persistence Time: 1.35e+003 hr

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