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: 67707-75-9
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 (v4.00) --------------------------
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 v1.67 estimate) = 4.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
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)
VP (Pa, 25 deg C) : 50.9 (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 v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.69E-003 atm-m3/mole (1.71E+002 Pa-m3/mole)
Group Method: 2.56E-003 atm-m3/mole (2.60E+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: 5.995E-003 atm-m3/mole (6.074E+002 Pa-m3/mole)
VP: 0.382 mm Hg (source: MPBPVP)
WS: 15.6 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
3.75E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 224.7 L/kg (MCI method)
Log Koc: 2.352 (MCI method)
Koc : 1375 L/kg (Kow method)
Log Koc: 3.138 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.384 (BCF = 241.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7015 days (HL = 0.1988 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.904 (BCF = 80.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.904 (BAF = 80.14)
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: 1.705 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 10.5 36.5 1000
Water 32.4 900 1000
Soil 56.7 1.8e+003 1000
Sediment 0.421 8.1e+003 0
Persistence Time: 260 hr