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CAS Number: 105-99-7
SMILES : O=C(OCCCC)CCCCC(=O)OCCCC
CHEM : Hexanedioic acid, dibutyl ester
MOL FOR: C14 H26 O4
MOL WT : 258.36
------------------------------ 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) = 4.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 293.66 (Adapted Stein & Brown method)
Melting Pt (deg C): -6.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00273 (Modified Grain method)
VP (Pa, 25 deg C) : 0.364 (Modified Grain method)
MP (exp database): -10.8 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.231
log Kow used: 4.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3126 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.35E-006 atm-m3/mole (5.42E-001 Pa-m3/mole)
Group Method: 9.30E-007 atm-m3/mole (9.42E-002 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: 2.193E-004 atm-m3/mole (2.223E+001 Pa-m3/mole)
VP: 0.00273 mm Hg (source: MPBPVP)
WS: 4.23 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.33 (KowWin est)
Log Kaw used: -3.660 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.990
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1898
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5053 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4710 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1260
Biowin6 (MITI Non-Linear Model): 0.9865
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6451
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): 0.364 Pa (0.00273 mm Hg)
Log Koa (Koawin est ): 7.990
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.24E-006
Octanol/air (Koa) model: 2.4E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000298
Mackay model : 0.000659
Octanol/air (Koa) model: 0.00192
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.6729 E-12 cm3/molecule-sec
Half-Life = 0.844 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.128 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000478 (Junge-Pankow, Mackay avg)
0.00192 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 348.5 L/kg (MCI method)
Log Koc: 2.542 (MCI method)
Koc : 1545 L/kg (Kow method)
Log Koc: 3.189 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.063E-001 L/mol-sec
Kb Half-Life at pH 8: 75.431 days
Kb Half-Life at pH 7: 2.065 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.152 (BCF = 14.19 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5884 days (HL = 0.0258 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.59)
log Kow used: 4.33 (estimated)
Volatilization from Water:
Henry LC: 9.3E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1014 hours (42.23 days)
Half-Life from Model Lake : 1.119E+004 hours (466.3 days)
Removal In Wastewater Treatment:
Total removal: 46.91 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 46.43 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.4 20.3 1000
Water 27 208 1000
Soil 70.3 416 1000
Sediment 0.304 1.87e+003 0
Persistence Time: 294 hr