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CAS Number: 22454-86-0

SMILES : n1c(O)nc(C(=O)O[Ca])cc1O

CHEM : 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, calcium s

alt (2:1)

MOL FOR: C5 H4 N2 O4 Ca1

MOL WT : 196.18

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

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = -1.03

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

Boiling Pt (deg C): 349.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 142.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.59E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000101 (Modified Grain method)

Subcooled liquid VP: 1.16E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00154 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.484e+005

log Kow used: -1.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 77520 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

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

Bond Method : Incomplete

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: 5.623E-013 atm-m3/mole (5.698E-008 Pa-m3/mole)

VP: 7.59E-007 mm Hg (source: MPBPVP)

WS: 3.48E+005 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8858

Biowin2 (Non-Linear Model) : 0.8850

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8784 (weeks )

Biowin4 (Primary Survey Model) : 3.6441 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2652

Biowin6 (MITI Non-Linear Model): 0.1150

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9021

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): 0.00155 Pa (1.16E-005 mm Hg)

Log Koa (): not available

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

Mackay model : 0.00194

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0655

Mackay model : 0.134

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 28.6023 E-12 cm3/molecule-sec

Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.487 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0999 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 13.82 L/kg (MCI method)

Log Koc: 1.141 (MCI method)

Koc : 7.215 L/kg (Kow method)

Log Koc: 0.858 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.0365 days (HL = 0.0009194 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8948)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8948)

log Kow used: -1.03 (estimated)

Volatilization from Water:

Henry LC: 5.62E-013 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 1.458E+009 hours (6.076E+007 days)

Half-Life from Model Lake : 1.591E+010 hours (6.628E+008 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 1.27e-005 8.98 1000

Water 28.8 360 1000

Soil 71.2 720 1000

Sediment 0.0694 3.24e+003 0

Persistence Time: 655 hr

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