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CAS Number: 106887-88-1
SMILES : O=C(OCC(CC)C)C(CCCC)CC
CHEM : 2-methylbutyl 2-ethylhexanoate
MOL FOR: C13 H26 O2
MOL WT : 214.35
------------------------------ 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) = 5.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 244.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0373 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.97 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.512
log Kow used: 5.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.9071 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.98E-003 atm-m3/mole (3.02E+002 Pa-m3/mole)
Group Method: 6.58E-003 atm-m3/mole (6.67E+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: 6.958E-003 atm-m3/mole (7.050E+002 Pa-m3/mole)
VP: 0.0373 mm Hg (source: MPBPVP)
WS: 1.51 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.14 (KowWin est)
Log Kaw used: -0.914 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.054
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9281
Biowin2 (Non-Linear Model) : 0.9972
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1640 (weeks )
Biowin4 (Primary Survey Model) : 4.0365 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6150
Biowin6 (MITI Non-Linear Model): 0.7754
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1962
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): 4.8 Pa (0.036 mm Hg)
Log Koa (Koawin est ): 6.054
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.25E-007
Octanol/air (Koa) model: 2.78E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.26E-005
Mackay model : 5E-005
Octanol/air (Koa) model: 2.22E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.6247 E-12 cm3/molecule-sec
Half-Life = 0.847 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.167 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.63E-005 (Junge-Pankow, Mackay avg)
2.22E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1073 L/kg (MCI method)
Log Koc: 3.030 (MCI method)
Koc : 5042 L/kg (Kow method)
Log Koc: 3.703 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.935E-004 L/mol-sec
Kb Half-Life at pH 8: 24.581 years
Kb Half-Life at pH 7: 245.806 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.056 (BCF = 1139 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4912 days (HL = 0.3227 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.124 (BCF = 133.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.125 (BAF = 133.3)
log Kow used: 5.14 (estimated)
Volatilization from Water:
Henry LC: 0.00658 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.624 hours
Half-Life from Model Lake : 140.5 hours (5.853 days)
Removal In Wastewater Treatment:
Total removal: 88.97 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 68.85 percent
Total to Air: 19.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.02 20.3 1000
Water 25.5 360 1000
Soil 67.5 720 1000
Sediment 0.952 3.24e+003 0
Persistence Time: 247 hr