This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 14234-82-3
SMILES : O=C(OCC(C)C)C=CC(=O)OCC(C)C
CHEM : 2-BUTENEDIOIC ACID, BIS(2-METHYLPROPYL)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) = 4.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 246.19 (Adapted Stein & Brown method)
Melting Pt (deg C): -49.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0334 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.45 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 11.63
log Kow used: 4.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 410.99 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: 1.41E-007 atm-m3/mole (1.43E-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: 8.627E-004 atm-m3/mole (8.741E+001 Pa-m3/mole)
VP: 0.0334 mm Hg (source: MPBPVP)
WS: 11.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.01 (KowWin est)
Log Kaw used: -4.509 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.519
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9872
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9751 (weeks )
Biowin4 (Primary Survey Model) : 3.9763 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7320
Biowin6 (MITI Non-Linear Model): 0.8350
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4347
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): 4.31 Pa (0.0323 mm Hg)
Log Koa (Koawin est ): 8.519
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.97E-007
Octanol/air (Koa) model: 8.11E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.52E-005
Mackay model : 5.57E-005
Octanol/air (Koa) model: 0.00645
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.0267 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 16.9577 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 8.009 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 7.569 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):
4.04E-005 (Junge-Pankow, Mackay avg)
0.00645 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 74.23 L/kg (MCI method)
Log Koc: 1.871 (MCI method)
Koc : 1028 L/kg (Kow method)
Log Koc: 3.012 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.220E-001 L/mol-sec
Kb Half-Life at pH 8: 19.009 days
Kb Half-Life at pH 7: 190.087 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.315 (BCF = 206.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5662 days (HL = 0.02715 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.097 (BCF = 12.49)
Log BAF Arnot-Gobas method (upper trophic) = 1.097 (BAF = 12.49)
log Kow used: 4.01 (estimated)
Volatilization from Water:
Henry LC: 1.41E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6275 hours (261.5 days)
Half-Life from Model Lake : 6.859E+004 hours (2858 days)
Removal In Wastewater Treatment:
Total removal: 30.53 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 30.20 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 0.895 15.2 1000
Water 26 360 1000
Soil 73 720 1000
Sediment 0.126 3.24e+003 0
Persistence Time: 510 hr