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CAS Number: 70969-70-9

SMILES : O=C(OCC(CCCC)CC)CC(CC(C)(C)C)C

CHEM : Hexanoic acid, 3,5,5-trimethyl-, 2-ethylhexyl ester

MOL FOR: C17 H34 O2

MOL WT : 270.46

------------------------------ 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) = 6.99

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 293.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 31.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00241 (Modified Grain method)

VP (Pa, 25 deg C) : 0.322 (Modified Grain method)

Subcooled liquid VP: 0.00276 mm Hg (25 deg C, Mod-Grain method)

: 0.369 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.01947

log Kow used: 6.99 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.086281 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 9.26E-003 atm-m3/mole (9.38E+002 Pa-m3/mole)

Group Method: 2.45E-002 atm-m3/mole (2.48E+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: 4.405E-002 atm-m3/mole (4.463E+003 Pa-m3/mole)

VP: 0.00241 mm Hg (source: MPBPVP)

WS: 0.0195 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 6.99 (KowWin est)

Log Kaw used: -0.422 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.412

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7175

Biowin2 (Non-Linear Model) : 0.9667

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8279 (weeks )

Biowin4 (Primary Survey Model) : 3.8021 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5659

Biowin6 (MITI Non-Linear Model): 0.6193

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2712

Ready Biodegradability Prediction: YES

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 ): 7.412

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 8.15E-006

Octanol/air (Koa) model: 6.34E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000294

Mackay model : 0.000652

Octanol/air (Koa) model: 0.000507

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.2798 E-12 cm3/molecule-sec

Half-Life = 0.657 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.884 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000473 (Junge-Pankow, Mackay avg)

0.000507 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7585 L/kg (MCI method)

Log Koc: 3.880 (MCI method)

Koc : 5.32E+004 L/kg (Kow method)

Log Koc: 4.726 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 9.185E-003 L/mol-sec

Kb Half-Life at pH 8: 2.391 years

Kb Half-Life at pH 7: 23.911 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 4.279 (BCF = 1.902e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1505 days (HL = 1.414 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.285 (BCF = 192.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.546 (BAF = 351.8)

log Kow used: 6.99 (estimated)

Volatilization from Water:

Henry LC: 0.0245 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.717 hours

Half-Life from Model Lake : 156.6 hours (6.526 days)

Removal In Wastewater Treatment:

Total removal: 94.11 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 91.58 percent

Total to Air: 1.78 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.37 15.8 1000

Water 23 360 1000

Soil 70.1 720 1000

Sediment 3.55 3.24e+003 0

Persistence Time: 315 hr

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