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CAS Number: 26761-40-0
SMILES : CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C
CHEM : 1,2-Benzenedicarboxylic acid, diisodecyl ester
MOL FOR: C28 H46 O4
MOL WT : 446.68
------------------------------ 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) = 10.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 463.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 105.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.29E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.05E-005 (Modified Grain method)
MP (exp database): -45.6 deg C
VP (exp database): 5.28E-07 mm Hg (7.04E-005 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.239e-006
log Kow used: 10.36 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.28 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.039e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.67E-005 atm-m3/mole (3.72E+000 Pa-m3/mole)
Group Method: 4.06E-005 atm-m3/mole (4.11E+000 Pa-m3/mole)
Exper Database: 1.11E-06 atm-m3/mole (1.12E-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: 6.011E-002 atm-m3/mole (6.091E+003 Pa-m3/mole)
VP: 2.29E-007 mm Hg (source: MPBPVP)
WS: 2.24E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.36 (KowWin est)
Log Kaw used: -4.343 (exp database)
Log Koa (KOAWIN v1.10 estimate): 14.703
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8833
Biowin2 (Non-Linear Model) : 0.9920
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4925 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6612 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6957
Biowin6 (MITI Non-Linear Model): 0.7098
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5119
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): 7.04E-005 Pa (5.28E-007 mm Hg)
Log Koa (Koawin est ): 14.703
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0426
Octanol/air (Koa) model: 124
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.606
Mackay model : 0.773
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.2168 E-12 cm3/molecule-sec
Half-Life = 0.408 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.896 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.69 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.099E+006 L/kg (MCI method)
Log Koc: 6.041 (MCI method)
Koc : 3.345E+006 L/kg (Kow method)
Log Koc: 6.524 (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 = 1.883 (BCF = 76.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5537 days (HL = 3.579 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.081 (BCF = 1.204)
Log BAF Arnot-Gobas method (upper trophic) = 0.949 (BAF = 8.892)
log Kow used: 10.36 (estimated)
Volatilization from Water:
Henry LC: 1.11E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1117 hours (46.54 days)
Half-Life from Model Lake : 1.236E+004 hours (515.1 days)
Removal In Wastewater Treatment:
Total removal: 94.04 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 0.301 9.79 1000
Water 16.2 900 1000
Soil 82.6 1.8e+003 1000
Sediment 0.926 8.1e+003 0
Persistence Time: 1.18e+003 hr