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CAS Number: 105-75-9
SMILES : O=C(OCCCC)C=CC(=O)OCCCC
CHEM : 2-Butenedioic acid (E)-, dibutyl ester
MOL FOR: C12 H20 O4
MOL WT : 228.29
------------------------------ 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) = 4.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 266.87 (Adapted Stein & Brown method)
Melting Pt (deg C): -28.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00532 (Modified Grain method)
VP (Pa, 25 deg C) : 0.709 (Modified Grain method)
MP (exp database): -85 deg C
BP (exp database): 281 deg C
VP (exp database): 6.23E-04 mm Hg (8.31E-002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.709
log Kow used: 4.16 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 500 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 146.33 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.58E-007 atm-m3/mole (7.68E-002 Pa-m3/mole)
Group Method: 9.74E-008 atm-m3/mole (9.87E-003 Pa-m3/mole)
Exper Database: 3.74E-07 atm-m3/mole (3.79E-002 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: 1.835E-004 atm-m3/mole (1.859E+001 Pa-m3/mole)
VP: 0.00532 mm Hg (source: MPBPVP)
WS: 8.71 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.16 (KowWin est)
Log Kaw used: -4.816 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.976
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2041
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5718 (days-weeks )
Biowin4 (Primary Survey Model) : 4.5144 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0301
Biowin6 (MITI Non-Linear Model): 0.9707
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3941
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): 0.0831 Pa (0.000623 mm Hg)
Log Koa (Koawin est ): 8.976
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.61E-005
Octanol/air (Koa) model: 0.000232
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0013
Mackay model : 0.00288
Octanol/air (Koa) model: 0.0182
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.0435 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 16.9745 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 8.000 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 7.561 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00209 (Junge-Pankow, Mackay avg)
0.0182 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 104.9 L/kg (MCI method)
Log Koc: 2.021 (MCI method)
Koc : 1244 L/kg (Kow method)
Log Koc: 3.095 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.569E-001 L/mol-sec
Kb Half-Life at pH 8: 12.211 days
Kb Half-Life at pH 7: 122.110 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.412 (BCF = 258 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4638 days (HL = 0.03438 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.185 (BCF = 15.32)
Log BAF Arnot-Gobas method (upper trophic) = 1.185 (BAF = 15.32)
log Kow used: 4.16 (estimated)
Volatilization from Water:
Henry LC: 3.74E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2367 hours (98.62 days)
Half-Life from Model Lake : 2.595E+004 hours (1081 days)
Removal In Wastewater Treatment:
Total removal: 37.87 percent
Total biodegradation: 0.38 percent
Total sludge adsorption: 37.48 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.8 15.2 1000
Water 27.9 208 1000
Soil 70.2 416 1000
Sediment 0.145 1.87e+003 0
Persistence Time: 296 hr