This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 3294-12-0
SMILES : O=C(OCCCC(C)C)C=CC(=O)OCCCC(C)C
CHEM : Fumaric acid, diisohexyl ester
MOL FOR: C16 H28 O4
MOL WT : 284.40
------------------------------ 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) = 5.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 309.72 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00116 (Modified Grain method)
VP (Pa, 25 deg C) : 0.155 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1188
log Kow used: 5.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.6408 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.36E-006 atm-m3/mole (2.39E-001 Pa-m3/mole)
Group Method: 5.60E-007 atm-m3/mole (5.68E-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: 3.654E-003 atm-m3/mole (3.702E+002 Pa-m3/mole)
VP: 0.00116 mm Hg (source: MPBPVP)
WS: 0.119 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.98 (KowWin est)
Log Kaw used: -4.016 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.996
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9605
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8511 (weeks )
Biowin4 (Primary Survey Model) : 3.8953 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7627
Biowin6 (MITI Non-Linear Model): 0.8481
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5387
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): 0.155 Pa (0.00116 mm Hg)
Log Koa (Koawin est ): 9.996
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E-005
Octanol/air (Koa) model: 0.00243
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0007
Mackay model : 0.00155
Octanol/air (Koa) model: 0.163
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.6789 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 22.6099 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 5.921 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 5.677 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00112 (Junge-Pankow, Mackay avg)
0.163 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 818.8 L/kg (MCI method)
Log Koc: 2.913 (MCI method)
Koc : 1.264E+004 L/kg (Kow method)
Log Koc: 4.102 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.569E-001 L/mol-sec
Kb Half-Life at pH 8: 12.211 days
Kb Half-Life at pH 7: 122.110 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.611 (BCF = 4082 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0096 days (HL = 0.09782 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.552 (BCF = 35.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.552 (BAF = 35.62)
log Kow used: 5.98 (estimated)
Volatilization from Water:
Henry LC: 5.6E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1765 hours (73.54 days)
Half-Life from Model Lake : 1.939E+004 hours (808.1 days)
Removal In Wastewater Treatment:
Total removal: 92.07 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.30 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 0.909 11.4 1000
Water 24 360 1000
Soil 74.4 720 1000
Sediment 0.682 3.24e+003 0
Persistence Time: 485 hr