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CAS Number: 28510-23-8
SMILES : O=C(OCC(C)(C)COC(=O)C(CCCC)CC)C(CCCC)CC
CHEM : Hexanoic acid, 2-ethyl-, 2,2-dimethyl-1,3-propanediyl ester
MOL FOR: C21 H40 O4
MOL WT : 356.55
------------------------------ 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) = 7.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 356.02 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.5E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0127 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002169
log Kow used: 7.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.010486 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.89E-005 atm-m3/mole (3.94E+000 Pa-m3/mole)
Group Method: 3.01E-005 atm-m3/mole (3.05E+000 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: 2.055E-002 atm-m3/mole (2.082E+003 Pa-m3/mole)
VP: 9.5E-005 mm Hg (source: MPBPVP)
WS: 0.00217 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.51 (KowWin est)
Log Kaw used: -2.799 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.309
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9591
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0762 (weeks )
Biowin4 (Primary Survey Model) : 4.1759 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8018
Biowin6 (MITI Non-Linear Model): 0.8501
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3391
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): 0.0127 Pa (9.5E-005 mm Hg)
Log Koa (Koawin est ): 10.309
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000237
Octanol/air (Koa) model: 0.005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00848
Mackay model : 0.0186
Octanol/air (Koa) model: 0.286
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.7471 E-12 cm3/molecule-sec
Half-Life = 0.639 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.664 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0135 (Junge-Pankow, Mackay avg)
0.286 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.447E+004 L/kg (MCI method)
Log Koc: 4.161 (MCI method)
Koc : 8.87E+004 L/kg (Kow method)
Log Koc: 4.948 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.084E-003 L/mol-sec
Kb Half-Life at pH 8: 20.256 years
Kb Half-Life at pH 7: 202.564 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.276 (BCF = 1888 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5635 days (HL = 0.2732 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.189 (BCF = 15.46)
Log BAF Arnot-Gobas method (upper trophic) = 1.219 (BAF = 16.54)
log Kow used: 7.51 (estimated)
Volatilization from Water:
Henry LC: 3.01E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 38.66 hours (1.611 days)
Half-Life from Model Lake : 580 hours (24.17 days)
Removal In Wastewater Treatment:
Total removal: 93.98 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.20 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 1.28 15.3 1000
Water 22.8 360 1000
Soil 72.2 720 1000
Sediment 3.75 3.24e+003 0
Persistence Time: 482 hr