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CAS Number: 615-98-5
SMILES : CCCOC(=O)C(=O)OCCC
CHEM : dipropyl oxalate
MOL FOR: C8 H14 O4
MOL WT : 174.20
------------------------------ 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) = 1.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 186.96 (Adapted Stein & Brown method)
Melting Pt (deg C): -71.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.207 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 27.7 (Mean VP of Antoine & Grain methods)
MP (exp database): -44.3 deg C
BP (exp database): 211 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3840
log Kow used: 1.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7098.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.67E-006 atm-m3/mole (7.77E-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: 1.236E-005 atm-m3/mole (1.252E+000 Pa-m3/mole)
VP: 0.207 mm Hg (source: MPBPVP)
WS: 3.84E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.39 (KowWin est)
Log Kaw used: -3.504 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.894
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0130
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0946 (weeks )
Biowin4 (Primary Survey Model) : 4.0543 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0799
Biowin6 (MITI Non-Linear Model): 0.9844
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1246
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 25.5 Pa (0.191 mm Hg)
Log Koa (Koawin est ): 4.894
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18E-007
Octanol/air (Koa) model: 1.92E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.25E-006
Mackay model : 9.42E-006
Octanol/air (Koa) model: 1.54E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.3084 E-12 cm3/molecule-sec
Half-Life = 1.696 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.346 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.84E-006 (Junge-Pankow, Mackay avg)
1.54E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 17.19 L/kg (Kow method)
Log Koc: 1.235 (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 = 0.582 (BCF = 3.821 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4916 days (HL = 0.003224 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.136 (BCF = 1.368)
Log BAF Arnot-Gobas method (upper trophic) = 0.136 (BAF = 1.368)
log Kow used: 1.39 (estimated)
Volatilization from Water:
Henry LC: 7.67E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 102.1 hours (4.254 days)
Half-Life from Model Lake : 1224 hours (51.02 days)
Removal In Wastewater Treatment:
Total removal: 2.37 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 0.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.6 40.7 1000
Water 39.1 360 1000
Soil 57.2 720 1000
Sediment 0.088 3.24e+003 0
Persistence Time: 375 hr