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CAS Number: 28024-16-0
SMILES : CCOC(=O)CCC(=O)OCCC(C)C
CHEM : Butanedioic acid, ethyl 3-methylbutyl ester
MOL FOR: C11 H20 O4
MOL WT : 216.28
------------------------------ 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) = 2.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 233.49 (Adapted Stein & Brown method)
Melting Pt (deg C): -48.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0651 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.69 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 150.2
log Kow used: 2.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 361.66 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.29E-006 atm-m3/mole (2.32E-001 Pa-m3/mole)
Group Method: 3.97E-007 atm-m3/mole (4.02E-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: 1.233E-004 atm-m3/mole (1.250E+001 Pa-m3/mole)
VP: 0.0651 mm Hg (source: MPBPVP)
WS: 150 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.79 (KowWin est)
Log Kaw used: -4.029 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.819
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9929
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0016 (weeks )
Biowin4 (Primary Survey Model) : 3.9936 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9538
Biowin6 (MITI Non-Linear Model): 0.9637
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9052
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): 8.24 Pa (0.0618 mm Hg)
Log Koa (Koawin est ): 6.819
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.64E-007
Octanol/air (Koa) model: 1.62E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.32E-005
Mackay model : 2.91E-005
Octanol/air (Koa) model: 0.000129
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.3459 E-12 cm3/molecule-sec
Half-Life = 1.282 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.379 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.11E-005 (Junge-Pankow, Mackay avg)
0.000129 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 48.43 L/kg (MCI method)
Log Koc: 1.685 (MCI method)
Koc : 217.3 L/kg (Kow method)
Log Koc: 2.337 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.254E-002 L/mol-sec
Kb Half-Life at pH 8: 97.194 days
Kb Half-Life at pH 7: 2.661 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.506 (BCF = 32.04 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0912 days (HL = 0.008106 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.615 (BCF = 4.125)
Log BAF Arnot-Gobas method (upper trophic) = 0.615 (BAF = 4.125)
log Kow used: 2.79 (estimated)
Volatilization from Water:
Henry LC: 3.97E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2170 hours (90.43 days)
Half-Life from Model Lake : 2.38E+004 hours (991.7 days)
Removal In Wastewater Treatment:
Total removal: 4.27 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.14 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.82 30.8 1000
Water 28.6 360 1000
Soil 69.5 720 1000
Sediment 0.11 3.24e+003 0
Persistence Time: 477 hr