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CAS Number: 693-55-0
SMILES : O=C(OCC)CCCCCCCCC(=O)O
CHEM : Decanedioic acid, monoethyl ester
MOL FOR: C12 H22 O4
MOL WT : 230.31
------------------------------ 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) = 3.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 338.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 107.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.85E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00513 (Modified Grain method)
Subcooled liquid VP: 0.000248 mm Hg (25 deg C, Mod-Grain method)
: 0.0331 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 69.13
log Kow used: 3.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 163.53 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-008 atm-m3/mole (1.27E-003 Pa-m3/mole)
Group Method: 1.73E-009 atm-m3/mole (1.75E-004 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: 1.688E-007 atm-m3/mole (1.710E-002 Pa-m3/mole)
VP: 3.85E-005 mm Hg (source: MPBPVP)
WS: 69.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.56 (KowWin est)
Log Kaw used: -6.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.848
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8848
Biowin2 (Non-Linear Model) : 0.9886
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1950 (weeks )
Biowin4 (Primary Survey Model) : 4.1300 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9970
Biowin6 (MITI Non-Linear Model): 0.9659
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3490
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): 0.0331 Pa (0.000248 mm Hg)
Log Koa (Koawin est ): 9.848
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.07E-005
Octanol/air (Koa) model: 0.00173
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00327
Mackay model : 0.00721
Octanol/air (Koa) model: 0.122
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.8777 E-12 cm3/molecule-sec
Half-Life = 0.901 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.806 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00524 (Junge-Pankow, Mackay avg)
0.122 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 47.12 L/kg (MCI method)
Log Koc: 1.673 (MCI method)
Koc : 114.6 L/kg (Kow method)
Log Koc: 2.059 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 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) = -0.9521 days (HL = 0.1117 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.626 (BCF = 42.3)
Log BAF Arnot-Gobas method (upper trophic) = 1.626 (BAF = 42.3)
log Kow used: 3.56 (estimated)
Volatilization from Water:
Henry LC: 1.73E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.136E+005 hours (2.14E+004 days)
Half-Life from Model Lake : 5.603E+006 hours (2.335E+005 days)
Removal In Wastewater Treatment:
Total removal: 14.47 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.27 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 0.0324 21.6 1000
Water 22.3 360 1000
Soil 77.6 720 1000
Sediment 0.0842 3.24e+003 0
Persistence Time: 708 hr