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CAS Number: 105-02-2
SMILES : O=C(OCC(OCC1)C1)CCCCC(=O)OCC(OCC2)C2
CHEM : Hexanedioic acid, bis (tetrahydro-2-furanyl)methyl ester
MOL FOR: C16 H26 O6
MOL WT : 314.38
------------------------------ 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) = 2.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 361.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.4E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0072 (Modified Grain method)
Subcooled liquid VP: 7.13E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0095 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 84.89
log Kow used: 2.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1524.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.79E-011 atm-m3/mole (1.82E-006 Pa-m3/mole)
Group Method: 7.73E-014 atm-m3/mole (7.84E-009 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: 2.631E-007 atm-m3/mole (2.666E-002 Pa-m3/mole)
VP: 5.4E-005 mm Hg (source: MPBPVP)
WS: 84.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.43 (KowWin est)
Log Kaw used: -9.136 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.566
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2515
Biowin2 (Non-Linear Model) : 0.4612
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7675 (weeks )
Biowin4 (Primary Survey Model) : 3.8326 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9070
Biowin6 (MITI Non-Linear Model): 0.8659
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1800
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): 0.00951 Pa (7.13E-005 mm Hg)
Log Koa (Koawin est ): 11.566
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000316
Octanol/air (Koa) model: 0.0904
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0113
Mackay model : 0.0246
Octanol/air (Koa) model: 0.878
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.0567 E-12 cm3/molecule-sec
Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.787 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0179 (Junge-Pankow, Mackay avg)
0.878 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 72.44 L/kg (MCI method)
Log Koc: 1.860 (MCI method)
Koc : 90.54 L/kg (Kow method)
Log Koc: 1.957 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.730E-001 L/mol-sec
Kb Half-Life at pH 8: 29.387 days
Kb Half-Life at pH 7: 293.868 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.271 (BCF = 18.66 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4159 days (HL = 0.003838 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.546 (BCF = 3.516)
Log BAF Arnot-Gobas method (upper trophic) = 0.546 (BAF = 3.516)
log Kow used: 2.43 (estimated)
Volatilization from Water:
Henry LC: 1.79E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.799E+007 hours (2.416E+006 days)
Half-Life from Model Lake : 6.327E+008 hours (2.636E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.91 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.81 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 0.000337 5.57 1000
Water 20.4 360 1000
Soil 79.5 720 1000
Sediment 0.0976 3.24e+003 0
Persistence Time: 734 hr