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CAS Num: 073019-15-5


CHEM : Heptanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-

MOL FOR: C17 H30 O2

MOL WT : 266.43

------------------------------ 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) = 6.93

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

Boiling Pt (deg C): 325.41 (Adapted Stein & Brown method)

Melting Pt (deg C): 23.09 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000501 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0668 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.02307

log Kow used: 6.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.16252 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

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

Bond Method : 9.98E-003 atm-m3/mole (1.01E+003 Pa-m3/mole)

Group Method: 2.03E-003 atm-m3/mole (2.06E+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: 7.613E-003 atm-m3/mole (7.714E+002 Pa-m3/mole)

VP: 0.000501 mm Hg (source: MPBPVP)

WS: 0.0231 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.93 (KowWin est)

Log Kaw used: -0.389 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.319

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9033

Biowin2 (Non-Linear Model) : 0.9942

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0490 (weeks )

Biowin4 (Primary Survey Model) : 3.9614 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6726

Biowin6 (MITI Non-Linear Model): 0.7008

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4328

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): 0.0668 Pa (0.000501 mm Hg)

Log Koa (Koawin est ): 7.319

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

Mackay model : 4.49E-005

Octanol/air (Koa) model: 5.12E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00162

Mackay model : 0.00358

Octanol/air (Koa) model: 0.000409

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 183.9114 E-12 cm3/molecule-sec

Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.698 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 19.189 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0026 (Junge-Pankow, Mackay avg)

0.000409 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.058E+004 L/kg (MCI method)

Log Koc: 4.025 (MCI method)

Koc : 4.928E+004 L/kg (Kow method)

Log Koc: 4.693 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec

Kb Half-Life at pH 8: 44.625 days

Kb Half-Life at pH 7: 1.222 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.866 (BCF = 734 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5551 days (HL = 3.59 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.717 (BCF = 521.2)

Log BAF Arnot-Gobas method (upper trophic) = 3.447 (BAF = 2799)

log Kow used: 6.93 (estimated)

Volatilization from Water:

Henry LC: 0.00203 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.136 hours

Half-Life from Model Lake : 160.2 hours (6.674 days)

Removal In Wastewater Treatment:

Total removal: 93.84 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.88 percent

Total to Air: 0.19 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0404 0.26 1000

Water 17.4 360 1000

Soil 78.7 720 1000

Sediment 3.85 3.24e+003 0

Persistence Time: 425 hr

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