This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
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