SMILES : CCOC(=O)CC(C)CC(C)(C)C
CHEM : ethyl 3,5,5-trimethylhexanoate
MOL FOR: C11 H22 O2
MOL WT : 186.30
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 198.85 (Adapted Stein & Brown method)
Melting Pt (deg C): -13.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.382 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 15.62
log Kow used: 4.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 59.141 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.69E-003 atm-m3/mole
Group Method: 2.56E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.995E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.12 (KowWin est)
Log Kaw used: -1.161 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.281
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6491
Biowin2 (Non-Linear Model) : 0.9382
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7156 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6545 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6689
Biowin6 (MITI Non-Linear Model): 0.7822
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1880
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 46.5 Pa (0.349 mm Hg)
Log Koa (Koawin est ): 5.281
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.45E-008
Octanol/air (Koa) model: 4.69E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.33E-006
Mackay model : 5.16E-006
Octanol/air (Koa) model: 3.75E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.0350 E-12 cm3/molecule-sec
Half-Life = 1.520 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.245 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.74E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 265.6
Log Koc: 2.424
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.685E-002 L/mol-sec
Kb Half-Life at pH 8: 1.303 years
Kb Half-Life at pH 7: 13.034 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.470 (BCF = 295.3)
log Kow used: 4.12 (estimated)
Volatilization from Water:
Henry LC: 0.00256 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.456 hours
Half-Life from Model Lake : 133 hours (5.544 days)
Removal In Wastewater Treatment:
Total removal: 64.10 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 28.86 percent
Total to Air: 35.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.36 36.5 1000
Water 9.81 900 1000
Soil 84.8 1.8e+003 1000
Sediment 3.06 8.1e+003 0
Persistence Time: 842 hr