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CAS Number: 136-45-8
SMILES : n1cc(C(=O)OCCC)ccc1C(=O)OCCC
CHEM : 2,5-Pyridinedicarboxylic acid, dipropyl ester
MOL FOR: C13 H17 N1 O4
MOL WT : 251.28
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.12
Log Kow (Exper. database match) = 3.57
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 318.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000548 (Modified Grain method)
VP (Pa, 25 deg C) : 0.073 (Modified Grain method)
Subcooled liquid VP: 0.000737 mm Hg (25 deg C, Mod-Grain method)
: 0.0982 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 20.8
log Kow used: 3.57 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12530 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.09E-010 atm-m3/mole (9.21E-005 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: 8.711E-006 atm-m3/mole (8.826E-001 Pa-m3/mole)
VP: 0.000548 mm Hg (source: MPBPVP)
WS: 20.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.57 (exp database)
Log Kaw used: -7.430 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.000
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8217
Biowin2 (Non-Linear Model) : 0.9974
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7101 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9244 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8417
Biowin6 (MITI Non-Linear Model): 0.8607
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4794
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): 0.0983 Pa (0.000737 mm Hg)
Log Koa (Koawin est ): 11.000
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.05E-005
Octanol/air (Koa) model: 0.0245
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0011
Mackay model : 0.00244
Octanol/air (Koa) model: 0.663
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.3355 E-12 cm3/molecule-sec
Half-Life = 1.688 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.259 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00177 (Junge-Pankow, Mackay avg)
0.663 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 168 L/kg (MCI method)
Log Koc: 2.225 (MCI method)
Koc : 881 L/kg (Kow method)
Log Koc: 2.945 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.408E-002 L/mol-sec
Kb Half-Life at pH 8: 125.185 days
Kb Half-Life at pH 7: 3.427 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.022 (BCF = 105.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1213 days (HL = 0.007563 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.818 (BCF = 6.583)
Log BAF Arnot-Gobas method (upper trophic) = 0.818 (BAF = 6.583)
log Kow used: 3.57 (expkow database)
Volatilization from Water:
Henry LC: 9.09E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.021E+006 hours (4.254E+004 days)
Half-Life from Model Lake : 1.114E+007 hours (4.641E+005 days)
Removal In Wastewater Treatment:
Total removal: 14.72 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.53 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 0.00731 40.5 1000
Water 15.1 900 1000
Soil 84.8 1.8e+003 1000
Sediment 0.153 8.1e+003 0
Persistence Time: 1.68e+003 hr