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CAS Number: 27214-90-0
SMILES : O=C(OCCCCCC(C)C)CCCCCCCCC(=O)OCCCCCC(C)C
CHEM : Decanedioic acid, diisooctyl ester
MOL FOR: C26 H50 O4
MOL WT : 426.69
------------------------------ 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) = 10.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 425.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.87E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00025 (Modified Grain method)
MP (exp database): 27.4 deg C
Subcooled liquid VP: 1.97E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000262 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.149e-006
log Kow used: 10.08 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 4.4e-005 mg/L (20 deg C)
Exper. Ref: LETINSKI,DJ ET AL. (2002)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0528e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.60E-004 atm-m3/mole (1.62E+001 Pa-m3/mole)
Group Method: 8.48E-005 atm-m3/mole (8.59E+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: 2.039E-001 atm-m3/mole (2.066E+004 Pa-m3/mole)
VP: 1.87E-006 mm Hg (source: MPBPVP)
WS: 5.15E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.08 (KowWin est)
Log Kaw used: -2.184 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.264
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8928
Biowin2 (Non-Linear Model) : 0.9940
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5367 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6901 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9200
Biowin6 (MITI Non-Linear Model): 0.9376
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9976
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): 0.000263 Pa (1.97E-006 mm Hg)
Log Koa (Koawin est ): 12.264
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0114
Octanol/air (Koa) model: 0.451
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.292
Mackay model : 0.477
Octanol/air (Koa) model: 0.973
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.6127 E-12 cm3/molecule-sec
Half-Life = 0.361 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.334 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.385 (Junge-Pankow, Mackay avg)
0.973 (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 : 2.341E+006 L/kg (Kow method)
Log Koc: 6.369 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.834E-002 L/mol-sec
Kb Half-Life at pH 8: 165.940 days
Kb Half-Life at pH 7: 4.543 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.018 (BCF = 104.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0210 days (HL = 0.9528 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.021 (BCF = 1.05)
Log BAF Arnot-Gobas method (upper trophic) = 0.132 (BAF = 1.356)
log Kow used: 10.08 (estimated)
Volatilization from Water:
Henry LC: 8.48E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 16.37 hours
Half-Life from Model Lake : 351.8 hours (14.66 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 0.31 8.67 1000
Water 17 900 1000
Soil 82.1 1.8e+003 1000
Sediment 0.557 8.1e+003 0
Persistence Time: 1.12e+003 hr