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CAS Number: 7193-87-5
SMILES : Cc1cnc(nc1OCC)OCC
CHEM : Pyrimidine, 2,4-diethoxy-5-methyl-
MOL FOR: C9 H14 N2 O2
MOL WT : 182.22
------------------------------ 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) = 2.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 265.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00459 (Modified Grain method)
VP (Pa, 25 deg C) : 0.612 (Modified Grain method)
Subcooled liquid VP: 0.0122 mm Hg (25 deg C, Mod-Grain method)
: 1.63 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 152.6
log Kow used: 2.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6882.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.65E-006 atm-m3/mole (1.67E-001 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: 7.212E-006 atm-m3/mole (7.307E-001 Pa-m3/mole)
VP: 0.00459 mm Hg (source: MPBPVP)
WS: 153 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.98 (KowWin est)
Log Kaw used: -4.171 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.151
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9793
Biowin2 (Non-Linear Model) : 0.9959
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6054 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6705 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7098
Biowin6 (MITI Non-Linear Model): 0.7748
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6177
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): 1.63 Pa (0.0122 mm Hg)
Log Koa (Koawin est ): 7.151
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84E-006
Octanol/air (Koa) model: 3.48E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.66E-005
Mackay model : 0.000148
Octanol/air (Koa) model: 0.000278
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.9321 E-12 cm3/molecule-sec
Half-Life = 0.827 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.925 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000107 (Junge-Pankow, Mackay avg)
0.000278 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 82.42 L/kg (MCI method)
Log Koc: 1.916 (MCI method)
Koc : 1213 L/kg (Kow method)
Log Koc: 3.084 (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 = 1.634 (BCF = 43.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3308 days (HL = 0.4669 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.821 (BCF = 66.22)
Log BAF Arnot-Gobas method (upper trophic) = 1.821 (BAF = 66.22)
log Kow used: 2.98 (estimated)
Volatilization from Water:
Henry LC: 1.65E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 480.4 hours (20.02 days)
Half-Life from Model Lake : 5354 hours (223.1 days)
Removal In Wastewater Treatment:
Total removal: 5.61 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.40 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.832 19.9 1000
Water 25.5 900 1000
Soil 73.5 1.8e+003 1000
Sediment 0.149 8.1e+003 0
Persistence Time: 903 hr