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CAS Number: 59231-35-5
SMILES : O=C(CC(CC(C)(C)C)C)OCCCCCCCC(C)C
CHEM : Hexanoic acid, 3,5,5-trimethyl-, isodecyl ester
MOL FOR: C19 H38 O2
MOL WT : 298.51
------------------------------ 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) = 7.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 321.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000289 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0385 (Modified Grain method)
Subcooled liquid VP: 0.000609 mm Hg (25 deg C, Mod-Grain method)
: 0.0812 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001946
log Kow used: 7.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0080304 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.63E-002 atm-m3/mole (1.65E+003 Pa-m3/mole)
Group Method: 4.88E-002 atm-m3/mole (4.95E+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: 5.833E-002 atm-m3/mole (5.910E+003 Pa-m3/mole)
VP: 0.000289 mm Hg (source: MPBPVP)
WS: 0.00195 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.97 (KowWin est)
Log Kaw used: -0.176 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.146
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5957
Biowin2 (Non-Linear Model) : 0.7551
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4676 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4926 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5813
Biowin6 (MITI Non-Linear Model): 0.6308
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0985
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): 0.0812 Pa (0.000609 mm Hg)
Log Koa (Koawin est ): 8.146
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.69E-005
Octanol/air (Koa) model: 3.44E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00133
Mackay model : 0.00295
Octanol/air (Koa) model: 0.00274
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.4105 E-12 cm3/molecule-sec
Half-Life = 0.581 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.972 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00214 (Junge-Pankow, Mackay avg)
0.00274 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.3E+004 L/kg (MCI method)
Log Koc: 4.362 (MCI method)
Koc : 1.853E+005 L/kg (Kow method)
Log Koc: 5.268 (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 v3.01):
Log BCF from regression-based method = 3.051 (BCF = 1124 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3947 days (HL = 2.481 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.702 (BCF = 50.33)
Log BAF Arnot-Gobas method (upper trophic) = 2.682 (BAF = 481.3)
log Kow used: 7.97 (estimated)
Volatilization from Water:
Henry LC: 0.0488 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.784 hours
Half-Life from Model Lake : 164.3 hours (6.847 days)
Removal In Wastewater Treatment:
Total removal: 94.07 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.91 percent
Total to Air: 0.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.46 13.9 1000
Water 23.3 900 1000
Soil 69.7 1.8e+003 1000
Sediment 5.57 8.1e+003 0
Persistence Time: 642 hr