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CAS Num: 000627-93-0
SMILES : O=C(OC)CCCCC(=O)OC
CHEM : Hexanedioic acid, dimethyl ester
MOL FOR: C8 H14 O4
MOL WT : 174.20
------------------------------ 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) = 1.39
Log Kow (Exper. database match) = 1.03
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 0.687 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 91.7 (Mean VP of Antoine & Grain methods)
MP (exp database): 10.3 deg C
BP (exp database): 115 @ 13 mm Hg deg C
VP (exp database): 6.04E-02 mm Hg (8.05E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7749
log Kow used: 1.03 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6000 mg/L ( deg C)
Exper. Ref: BENNETT,SR ET AL. (1984)
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 : 9.77E-007 atm-m3/mole (9.90E-002 Pa-m3/mole)
Group Method: 1.28E-007 atm-m3/mole (1.30E-002 Pa-m3/mole)
Exper Database: 2.31E-06 atm-m3/mole (2.34E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.032E-005 atm-m3/mole (2.059E+000 Pa-m3/mole)
VP: 0.687 mm Hg (source: MPBPVP)
WS: 7.75E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.03 (exp database)
Log Kaw used: -4.025 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.055
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): 8.05 Pa (0.0604 mm Hg)
Log Koa (Koawin est ): 5.055
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.73E-007
Octanol/air (Koa) model: 2.79E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.35E-005
Mackay model : 2.98E-005
Octanol/air (Koa) model: 2.23E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.9736 E-12 cm3/molecule-sec
Half-Life = 2.692 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 32.301 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.16E-005 (Junge-Pankow, Mackay avg)
2.23E-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 : 23.1 L/kg (Kow method)
Log Koc: 1.364 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.327E-001 L/mol-sec
Kb Half-Life at pH 8: 60.458 days
Kb Half-Life at pH 7: 1.655 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.347 (BCF = 2.221 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6013 days (HL = 0.002504 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.050 (BCF = 1.123)
Log BAF Arnot-Gobas method (upper trophic) = 0.050 (BAF = 1.123)
log Kow used: 1.03 (expkow database)
Volatilization from Water:
Henry LC: 2.31E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 335.9 hours (13.99 days)
Half-Life from Model Lake : 3775 hours (157.3 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.72 30.6 1000
Water 39 360 1000
Soil 58.2 720 1000
Sediment 0.0878 3.24e+003 0
Persistence Time: 386 hr