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CAS Number: 72939-68-5
SMILES : O=C(OCCC(CC(C)(C)C)C)CCC
CHEM : Butanoic acid, 3,5,5-trimethylhexyl ester
MOL FOR: C13 H26 O2
MOL WT : 214.35
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 236.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0543 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.24 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.628
log Kow used: 5.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.7381 mg/L
ECOSAR Class Program (ECOSAR v1.11):
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: 5.11E-003 atm-m3/mole (5.18E+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: 9.407E-003 atm-m3/mole (9.532E+002 Pa-m3/mole)
VP: 0.0543 mm Hg (source: MPBPVP)
WS: 1.63 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.10 (KowWin est)
Log Kaw used: -0.914 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.014
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6357
Biowin2 (Non-Linear Model) : 0.9106
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6536 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6140 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6843
Biowin6 (MITI Non-Linear Model): 0.7904
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2399
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): 6.91 Pa (0.0518 mm Hg)
Log Koa (Koawin est ): 6.014
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.34E-007
Octanol/air (Koa) model: 2.54E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.57E-005
Mackay model : 3.47E-005
Octanol/air (Koa) model: 2.03E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.9406 E-12 cm3/molecule-sec
Half-Life = 1.076 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.912 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.52E-005 (Junge-Pankow, Mackay avg)
2.03E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 746.3 L/kg (MCI method)
Log Koc: 2.873 (MCI method)
Koc : 4791 L/kg (Kow method)
Log Koc: 3.680 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec
Kb Half-Life at pH 8: 150.863 days
Kb Half-Life at pH 7: 4.130 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.032 (BCF = 1076 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4232 days (HL = 0.3774 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.192 (BCF = 155.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.192 (BAF = 155.6)
log Kow used: 5.10 (estimated)
Volatilization from Water:
Henry LC: 0.00511 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.662 hours
Half-Life from Model Lake : 140.9 hours (5.87 days)
Removal In Wastewater Treatment:
Total removal: 87.51 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 69.20 percent
Total to Air: 17.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.51 25.8 1000
Water 25.3 900 1000
Soil 67.2 1.8e+003 1000
Sediment 1.03 8.1e+003 0
Persistence Time: 322 hr