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CAS Number: 117-81-7
SMILES : O=C(OCC(CCCC)CC)c(c(ccc1)C(=O)OCC(CCCC)CC)c1
CHEM : 1,2-Benzenedicarboxylic acid, bis(2-ethylhexyl) ester
MOL FOR: C24 H38 O4
MOL WT : 390.57
------------------------------ 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) = 8.39
Log Kow (Exper. database match) = 7.60
Exper. Ref: DEBRUIJN,J ET AL. (1989)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 416.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.03E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0027 (Modified Grain method)
MP (exp database): -55 deg C
BP (exp database): 384 deg C
VP (exp database): 1.42E-07 mm Hg (1.89E-005 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001132
log Kow used: 7.60 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.27 mg/L (25 deg C)
Exper. Ref: DEFOE,DL ET AL. (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0012776 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-005 atm-m3/mole (1.20E+000 Pa-m3/mole)
Group Method: 1.02E-005 atm-m3/mole (1.03E+000 Pa-m3/mole)
Exper Database: 2.70E-07 atm-m3/mole (2.74E-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: 9.216E-003 atm-m3/mole (9.338E+002 Pa-m3/mole)
VP: 2.03E-005 mm Hg (source: MPBPVP)
WS: 0.00113 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.60 (exp database)
Log Kaw used: -4.957 (exp database)
Log Koa (KOAWIN v1.10 estimate): 12.557
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1268
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2132 (weeks )
Biowin4 (Primary Survey Model) : 4.2803 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6650
Biowin6 (MITI Non-Linear Model): 0.6892
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2275
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): 1.89E-005 Pa (1.42E-007 mm Hg)
Log Koa (Koawin est ): 12.557
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.158
Octanol/air (Koa) model: 0.885
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.851
Mackay model : 0.927
Octanol/air (Koa) model: 0.986
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.9554 E-12 cm3/molecule-sec
Half-Life = 0.487 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.846 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.889 (Junge-Pankow, Mackay avg)
0.986 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.196E+005 L/kg (MCI method)
Log Koc: 5.078 (MCI method)
Koc : 9.947E+004 L/kg (Kow method)
Log Koc: 4.998 (Kow method)
Experimental Log Koc: 4.94 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.117E-002 L/mol-sec
Kb Half-Life at pH 8: 194.873 days
Kb Half-Life at pH 7: 5.335 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.234 (BCF = 1712 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1780 days (HL = 0.6637 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.086 (BCF = 121.9)
Log BAF Arnot-Gobas method (upper trophic) = 3.017 (BAF = 1040)
log Kow used: 7.60 (expkow database)
Volatilization from Water:
Henry LC: 2.7E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4287 hours (178.6 days)
Half-Life from Model Lake : 4.694E+004 hours (1956 days)
Removal In Wastewater Treatment:
Total removal: 93.99 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.21 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 0.678 11.7 1000
Water 17.3 360 1000
Soil 62.7 720 1000
Sediment 19.3 3.24e+003 0
Persistence Time: 616 hr