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CAS Number: 105-97-5
SMILES : O=C(OCCCCCCCCCC)CCCCC(=O)OCCCCCCCCCC
CHEM : Hexanedioic acid, didecyl ester
MOL FOR: C26 H50 O4
MOL WT : 426.69
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 10.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 439.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.53E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.04E-005 (Modified Grain method)
MP (exp database): 56.6 deg C
Subcooled liquid VP: 8.89E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000118 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.856e-006
log Kow used: 10.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.7485e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
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: 5.87E-005 atm-m3/mole (5.95E+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: 6.596E-002 atm-m3/mole (6.683E+003 Pa-m3/mole)
VP: 4.53E-007 mm Hg (source: MPBPVP)
WS: 3.86E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.23 (KowWin est)
Log Kaw used: -2.184 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.414
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1096
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1333 (weeks )
Biowin4 (Primary Survey Model) : 4.2282 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2182
Biowin6 (MITI Non-Linear Model): 0.9899
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9570
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): 0.000119 Pa (8.89E-007 mm Hg)
Log Koa (Koawin est ): 12.414
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0253
Octanol/air (Koa) model: 0.637
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.478
Mackay model : 0.669
Octanol/air (Koa) model: 0.981
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.6295 E-12 cm3/molecule-sec
Half-Life = 0.361 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.332 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.573 (Junge-Pankow, Mackay avg)
0.981 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.677E+005 L/kg (MCI method)
Log Koc: 5.670 (MCI method)
Koc : 2.834E+006 L/kg (Kow method)
Log Koc: 6.452 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.737E-002 L/mol-sec
Kb Half-Life at pH 8: 169.337 days
Kb Half-Life at pH 7: 4.636 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.946 (BCF = 88.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0814 days (HL = 1.206 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.015 (BCF = 1.035)
Log BAF Arnot-Gobas method (upper trophic) = 0.168 (BAF = 1.473)
log Kow used: 10.23 (estimated)
Volatilization from Water:
Henry LC: 5.87E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 22.71 hours
Half-Life from Model Lake : 421 hours (17.54 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 0.655 8.66 1000
Water 23 360 1000
Soil 76 720 1000
Sediment 0.374 3.24e+003 0
Persistence Time: 502 hr