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CAS Num: 000109-43-3
SMILES : O=C(OCCCC)CCCCCCCCC(=O)OCCCC
CHEM : Decanedioic acid, dibutyl ester
MOL FOR: C18 H34 O4
MOL WT : 314.47
------------------------------ 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) = 6.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 346.79 (Adapted Stein & Brown method)
Melting Pt (deg C): -6.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000178 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0238 (Modified Grain method)
MP (exp database): -10 deg C
BP (exp database): 344.5 deg C
VP (exp database): 2.88E-06 mm Hg (3.84E-004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.04224
log Kow used: 6.30 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 40 mg/L (20 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.054637 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.66E-005 atm-m3/mole (1.68E+000 Pa-m3/mole)
Group Method: 3.70E-006 atm-m3/mole (3.75E-001 Pa-m3/mole)
Exper Database: 4.85E-08 atm-m3/mole (4.91E-003 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: 1.744E-003 atm-m3/mole (1.767E+002 Pa-m3/mole)
VP: 0.000178 mm Hg (source: MPBPVP)
WS: 0.0422 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.30 (KowWin est)
Log Kaw used: -5.703 (exp database)
Log Koa (KOAWIN v1.10 estimate): 12.003
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1631
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3813 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3901 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1567
Biowin6 (MITI Non-Linear Model): 0.9878
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7490
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): 0.000384 Pa (2.88E-006 mm Hg)
Log Koa (Koawin est ): 12.003
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00781
Octanol/air (Koa) model: 0.247
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.22
Mackay model : 0.385
Octanol/air (Koa) model: 0.952
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.3251 E-12 cm3/molecule-sec
Half-Life = 0.584 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.004 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.302 (Junge-Pankow, Mackay avg)
0.952 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3844 L/kg (MCI method)
Log Koc: 3.585 (MCI method)
Koc : 1.899E+004 L/kg (Kow method)
Log Koc: 4.279 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.834E-002 L/mol-sec
Kb Half-Life at pH 8: 165.940 days
Kb Half-Life at pH 7: 4.543 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.448 (BCF = 280.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0318 days (HL = 0.09294 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.458 (BCF = 28.73)
Log BAF Arnot-Gobas method (upper trophic) = 1.459 (BAF = 28.76)
log Kow used: 6.30 (estimated)
Volatilization from Water:
Henry LC: 4.85E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.141E+004 hours (892 days)
Half-Life from Model Lake : 2.337E+005 hours (9738 days)
Removal In Wastewater Treatment:
Total removal: 93.09 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.31 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 0.794 14 1000
Water 21.5 208 1000
Soil 76.1 416 1000
Sediment 1.51 1.87e+003 0
Persistence Time: 373 hr