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CAS Number: 141-18-4
SMILES : O=C(OCCOCCCC)CCCCC(=O)OCCOCCCC
CHEM : Hexanedioic acid, bis(2-butoxyethyl) ester
MOL FOR: C18 H34 O6
MOL WT : 346.47
------------------------------ 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) = 3.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 370.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.58E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00477 (Modified Grain method)
Subcooled liquid VP: 4.19E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00559 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.812
log Kow used: 3.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.319 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.29E-009 atm-m3/mole (1.31E-004 Pa-m3/mole)
Group Method: 4.25E-012 atm-m3/mole (4.31E-007 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: 4.281E-006 atm-m3/mole (4.338E-001 Pa-m3/mole)
VP: 3.58E-005 mm Hg (source: MPBPVP)
WS: 3.81 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.78 (KowWin est)
Log Kaw used: -7.278 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.058
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4531
Biowin2 (Non-Linear Model) : 0.9559
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2933 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3244 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0645
Biowin6 (MITI Non-Linear Model): 0.9628
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2345
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): 0.00559 Pa (4.19E-005 mm Hg)
Log Koa (Koawin est ): 11.058
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000537
Octanol/air (Koa) model: 0.0281
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.019
Mackay model : 0.0412
Octanol/air (Koa) model: 0.692
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.9197 E-12 cm3/molecule-sec
Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.795 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0301 (Junge-Pankow, Mackay avg)
0.692 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 230.6 L/kg (MCI method)
Log Koc: 2.363 (MCI method)
Koc : 505.3 L/kg (Kow method)
Log Koc: 2.704 (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 = 2.164 (BCF = 146 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9328 days (HL = 0.01167 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.824 (BCF = 6.67)
Log BAF Arnot-Gobas method (upper trophic) = 0.824 (BAF = 6.67)
log Kow used: 3.78 (estimated)
Volatilization from Water:
Henry LC: 4.25E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.564E+008 hours (1.068E+007 days)
Half-Life from Model Lake : 2.797E+009 hours (1.166E+008 days)
Removal In Wastewater Treatment:
Total removal: 21.12 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 20.87 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 0.000129 5.59 1000
Water 19.2 208 1000
Soil 80.6 416 1000
Sediment 0.164 1.87e+003 0
Persistence Time: 460 hr