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CAS Num: 059219-71-5
SMILES : O=C(OCCC(CC(C)(C)C)C)CC(CC(C)(C)C)C
CHEM : Hexanoic acid, 3,5,5-trimethyl-, 3,5,5-trimethylhexyl ester
MOL FOR: C18 H36 O2
MOL WT : 284.49
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 7.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 293.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00173 (Modified Grain method)
VP (Pa, 25 deg C) : 0.231 (Modified Grain method)
Subcooled liquid VP: 0.00276 mm Hg (25 deg C, Mod-Grain method)
: 0.368 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.007668
log Kow used: 7.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.064866 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.23E-002 atm-m3/mole (1.25E+003 Pa-m3/mole)
Group Method: 4.15E-002 atm-m3/mole (4.21E+003 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: 8.445E-002 atm-m3/mole (8.557E+003 Pa-m3/mole)
VP: 0.00173 mm Hg (source: MPBPVP)
WS: 0.00767 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.37 (KowWin est)
Log Kaw used: -0.299 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.669
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4184
Biowin2 (Non-Linear Model) : 0.4018
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2865 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3594 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4938
Biowin6 (MITI Non-Linear Model): 0.4159
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4989
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): 0.368 Pa (0.00276 mm Hg)
Log Koa (Koawin est ): 7.669
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.15E-006
Octanol/air (Koa) model: 1.15E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000294
Mackay model : 0.000652
Octanol/air (Koa) model: 0.000916
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.6417 E-12 cm3/molecule-sec
Half-Life = 0.784 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.409 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000473 (Junge-Pankow, Mackay avg)
0.000916 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8640 L/kg (MCI method)
Log Koc: 3.936 (MCI method)
Koc : 8.631E+004 L/kg (Kow method)
Log Koc: 4.936 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.430E-002 L/mol-sec
Kb Half-Life at pH 8: 1.536 years
Kb Half-Life at pH 7: 15.360 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.943 (BCF = 8760 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3406 days (HL = 2.191 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.184 (BCF = 152.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.847 (BAF = 703.9)
log Kow used: 7.37 (estimated)
Volatilization from Water:
Henry LC: 0.0415 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.745 hours
Half-Life from Model Lake : 160.5 hours (6.686 days)
Removal In Wastewater Treatment:
Total removal: 94.15 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 92.11 percent
Total to Air: 1.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.4 18.8 1000
Water 26.3 900 1000
Soil 64.2 1.8e+003 1000
Sediment 6.11 8.1e+003 0
Persistence Time: 433 hr