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CAS Number: 28553-12-0
SMILES : O=C(c1ccccc1C(=O)OCCCCCCC(C)C)OCCCCCCC(C)C
CHEM : 1,2-Benzenedicarboxylic acid, diisononyl ester
MOL FOR: C26 H42 O4
MOL WT : 418.62
------------------------------ 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) = 9.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 440.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 84.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.3E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.06E-005 (Modified Grain method)
VP (exp database): 5.40E-07 mm Hg (7.20E-005 Pa) at 25 deg C
Subcooled liquid VP: 2.11E-006 mm Hg (25 deg C, exp database VP )
: 0.000282 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.317e-005
log Kow used: 9.37 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.2 mg/L (20 deg C)
Exper. Ref: HOWARD,PH ET AL. (1985)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00011547 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.08E-005 atm-m3/mole (2.11E+000 Pa-m3/mole)
Group Method: 2.03E-005 atm-m3/mole (2.06E+000 Pa-m3/mole)
Exper Database: 1.49E-06 atm-m3/mole (1.51E-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: 5.468E-003 atm-m3/mole (5.540E+002 Pa-m3/mole)
VP: 2.3E-007 mm Hg (source: MPBPVP)
WS: 2.32E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.37 (KowWin est)
Log Kaw used: -4.215 (exp database)
Log Koa (KOAWIN v1.10 estimate): 13.585
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8966
Biowin2 (Non-Linear Model) : 0.9946
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5545 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7017 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6804
Biowin6 (MITI Non-Linear Model): 0.6996
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4600
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): 0.000281 Pa (2.11E-006 mm Hg)
Log Koa (Koawin est ): 13.585
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0107
Octanol/air (Koa) model: 9.44
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.278
Mackay model : 0.46
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.3907 E-12 cm3/molecule-sec
Half-Life = 0.457 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.487 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.369 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.309E+005 L/kg (MCI method)
Log Koc: 5.520 (MCI method)
Koc : 9.479E+005 L/kg (Kow method)
Log Koc: 5.977 (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 = 2.364 (BCF = 231.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2754 days (HL = 1.885 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.392 (BCF = 2.469)
Log BAF Arnot-Gobas method (upper trophic) = 1.142 (BAF = 13.86)
log Kow used: 9.37 (estimated)
Volatilization from Water:
Henry LC: 1.49E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 806.1 hours (33.59 days)
Half-Life from Model Lake : 8965 hours (373.5 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.304 11 1000
Water 15.5 900 1000
Soil 81.6 1.8e+003 1000
Sediment 2.58 8.1e+003 0
Persistence Time: 1.23e+003 hr