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CAS Num: 067860-38-2

SMILES : O=C(c1nc(ncc1)C)C

CHEM : Ethanone, 1-(2-methyl-4-pyrimidinyl)-

MOL FOR: C7 H8 N2 O1

MOL WT : 136.15

------------------------------ 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) = 0.17

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

Boiling Pt (deg C): 227.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 46.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0533 (Modified Grain method)

VP (Pa, 25 deg C) : 7.11 (Modified Grain method)

Subcooled liquid VP: 0.0834 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 6.241e+004

log Kow used: 0.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.2221e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.86E-009 atm-m3/mole (5.94E-004 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: 1.530E-007 atm-m3/mole (1.550E-002 Pa-m3/mole)

VP: 0.0533 mm Hg (source: MPBPVP)

WS: 6.24E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.17 (KowWin est)

Log Kaw used: -6.621 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.791

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7442

Biowin2 (Non-Linear Model) : 0.7684

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8010 (weeks )

Biowin4 (Primary Survey Model) : 3.5605 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4831

Biowin6 (MITI Non-Linear Model): 0.4988

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1980

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): 11.1 Pa (0.0834 mm Hg)

Log Koa (Koawin est ): 6.791

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

Mackay model : 2.7E-007

Octanol/air (Koa) model: 1.52E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.74E-006

Mackay model : 2.16E-005

Octanol/air (Koa) model: 0.000121

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.4950 E-12 cm3/molecule-sec

Half-Life = 21.607 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.57E-005 (Junge-Pankow, Mackay avg)

0.000121 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 21.07 L/kg (MCI method)

Log Koc: 1.324 (MCI method)

Koc : 41.03 L/kg (Kow method)

Log Koc: 1.613 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1459 days (HL = 0.07147 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.004 (BCF = 1.009)

Log BAF Arnot-Gobas method (upper trophic) = 0.004 (BAF = 1.009)

log Kow used: 0.17 (estimated)

Volatilization from Water:

Henry LC: 5.86E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.166E+005 hours (4858 days)

Half-Life from Model Lake : 1.272E+006 hours (5.3E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.116 519 1000

Water 26.5 360 1000

Soil 73.3 720 1000

Sediment 0.0718 3.24e+003 0

Persistence Time: 670 hr

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