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CAS Number: 27554-26-3
SMILES : C(C)(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C
CHEM : 1,2-Benzenedicarboxylic acid, diisooctyl 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
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): 0.0602 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.03 (Mean VP of Antoine & Grain methods)
MP (exp database): <-50 deg C
BP (exp database): 235 deg C
VP (exp database): 5.50E-06 mm Hg (7.33E-004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0002387
log Kow used: 8.39 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.09 mg/L (25 deg C)
Exper. Ref: HOWARD,PH ET AL. (1985)
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: 3.14E-05 atm-m3/mole (3.18E+000 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: 1.296E+002 atm-m3/mole (1.313E+007 Pa-m3/mole)
VP: 0.0602 mm Hg (source: MPBPVP)
WS: 0.000239 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.39 (KowWin est)
Log Kaw used: -2.892 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.282
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9100
Biowin2 (Non-Linear Model) : 0.9964
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6165 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7422 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6650
Biowin6 (MITI Non-Linear Model): 0.6892
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4080
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000733 Pa (5.5E-006 mm Hg)
Log Koa (Koawin est ): 11.282
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00409
Octanol/air (Koa) model: 0.047
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.129
Mackay model : 0.247
Octanol/air (Koa) model: 0.79
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.5646 E-12 cm3/molecule-sec
Half-Life = 0.520 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.241 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.188 (Junge-Pankow, Mackay avg)
0.79 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.963E+004 L/kg (MCI method)
Log Koc: 4.998 (MCI method)
Koc : 2.721E+005 L/kg (Kow method)
Log Koc: 5.435 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.408E-002 L/mol-sec
Kb Half-Life at pH 8: 125.185 days
Kb Half-Life at pH 7: 3.427 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.846 (BCF = 700.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0029 days (HL = 0.9933 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.941 (BCF = 8.737)
Log BAF Arnot-Gobas method (upper trophic) = 1.362 (BAF = 23.02)
log Kow used: 8.39 (estimated)
Volatilization from Water:
Henry LC: 3.14E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 38.87 hours (1.619 days)
Half-Life from Model Lake : 589.7 hours (24.57 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.45 12.5 1000
Water 16.1 900 1000
Soil 76.3 1.8e+003 1000
Sediment 7.13 8.1e+003 0
Persistence Time: 1.14e+003 hr