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CAS Num: 010580-25-3


CHEM : Hexanoic acid, 3,7-dimethyl-6-octenyl ester

MOL FOR: C16 H30 O2

MOL WT : 254.42

------------------------------ 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) = 6.53

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

Boiling Pt (deg C): 302.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 14.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00168 (Modified Grain method)

VP (Pa, 25 deg C) : 0.224 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.05984

log Kow used: 6.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.24635 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 7.24E-003 atm-m3/mole (7.34E+002 Pa-m3/mole)

Group Method: 2.74E-003 atm-m3/mole (2.78E+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: 9.398E-003 atm-m3/mole (9.523E+002 Pa-m3/mole)

VP: 0.00168 mm Hg (source: MPBPVP)

WS: 0.0598 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.53 (KowWin est)

Log Kaw used: -0.529 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.059

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9090

Biowin2 (Non-Linear Model) : 0.9951

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0755 (weeks )

Biowin4 (Primary Survey Model) : 3.9787 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6515

Biowin6 (MITI Non-Linear Model): 0.7445

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3405

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): 0.224 Pa (0.00168 mm Hg)

Log Koa (Koawin est ): 7.059

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

Mackay model : 1.34E-005

Octanol/air (Koa) model: 2.81E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000484

Mackay model : 0.00107

Octanol/air (Koa) model: 0.000225

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 100.5857 E-12 cm3/molecule-sec

Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.276 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000777 (Junge-Pankow, Mackay avg)

0.000225 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5808 L/kg (MCI method)

Log Koc: 3.764 (MCI method)

Koc : 2.961E+004 L/kg (Kow method)

Log Koc: 4.471 (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 v3.00):

Log BCF from regression-based method = 2.598 (BCF = 396.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1711 days (HL = 1.483 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.559 (BCF = 362.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.692 (BAF = 491.7)

log Kow used: 6.53 (estimated)

Volatilization from Water:

Henry LC: 0.00274 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.968 hours

Half-Life from Model Lake : 155.2 hours (6.468 days)

Removal In Wastewater Treatment:

Total removal: 93.57 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.19 percent

Total to Air: 0.62 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0905 0.511 1000

Water 17.1 360 1000

Soil 80.2 720 1000

Sediment 2.6 3.24e+003 0

Persistence Time: 398 hr

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