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CAS Number: 68130-55-2
SMILES : O=C(CCCCC(=O)O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCC
CHEM : Hexanedioic acid, mixed esters with decanoic acid, heptanoic acid, oc
tanoic acid and pentaerythritol
MOL FOR: C36 H64 O10
MOL WT : 656.91
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 10.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 667.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 290.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.86E-013 (Modified Grain method)
Subcooled liquid VP: 1.25E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.67E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.164e-008
log Kow used: 10.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.5691e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.78E-014 atm-m3/mole (2.82E-009 Pa-m3/mole)
Group Method: 5.35E-017 atm-m3/mole (5.42E-012 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: 1.472E-008 atm-m3/mole (1.491E-003 Pa-m3/mole)
VP: 1.39E-015 mm Hg (source: MPBPVP)
WS: 8.16E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.91 (KowWin est)
Log Kaw used: -11.944 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.854
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3456
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3558 (days-weeks )
Biowin4 (Primary Survey Model) : 4.8552 (hours )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.7170
Biowin6 (MITI Non-Linear Model): 0.9985
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8859
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): 1.67E-010 Pa (1.25E-012 mm Hg)
Log Koa (Koawin est ): 22.854
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.8E+004
Octanol/air (Koa) model: 1.75E+010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.3026 E-12 cm3/molecule-sec
Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.636 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.715E+007 L/kg (MCI method)
Log Koc: 7.940 (MCI method)
Koc : 1.146E+006 L/kg (Kow method)
Log Koc: 6.059 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.160E-002 L/mol-sec
Kb Half-Life at pH 8: 112.044 days
Kb Half-Life at pH 7: 3.068 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3390 days (HL = 0.04581 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8941)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8941)
log Kow used: 10.91 (estimated)
Volatilization from Water:
Henry LC: 5.35E-017 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.805E+013 hours (1.169E+012 days)
Half-Life from Model Lake : 3.06E+014 hours (1.275E+013 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 0.00225 7.27 1000
Water 16.6 208 1000
Soil 77.1 416 1000
Sediment 6.31 1.87e+003 0
Persistence Time: 493 hr