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CAS Num: 007143-69-3

SMILES : O=C(OC(C=C)(CCC=C(C)C)C)Cc(cccc1)c1

CHEM : Benzeneacetic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester

MOL FOR: C18 H24 O2

MOL WT : 272.39

------------------------------ 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) = 6.09

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

Boiling Pt (deg C): 339.71 (Adapted Stein & Brown method)

Melting Pt (deg C): 77.26 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.37E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00983 (Modified Grain method)

Subcooled liquid VP: 0.000231 mm Hg (25 deg C, Mod-Grain method)

: 0.0308 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1105

log Kow used: 6.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.207 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 : 1.40E-004 atm-m3/mole (1.42E+001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.390E-004 atm-m3/mole (2.422E+001 Pa-m3/mole)

VP: 7.37E-005 mm Hg (source: MPBPVP)

WS: 0.111 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.09 (KowWin est)

Log Kaw used: -2.242 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.332

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7909

Biowin2 (Non-Linear Model) : 0.9796

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4725 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4666 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4233

Biowin6 (MITI Non-Linear Model): 0.2718

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1879

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): 0.0308 Pa (0.000231 mm Hg)

Log Koa (Koawin est ): 8.332

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

Mackay model : 9.74E-005

Octanol/air (Koa) model: 5.27E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00351

Mackay model : 0.00773

Octanol/air (Koa) model: 0.0042

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 119.7248 E-12 cm3/molecule-sec

Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.072 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec

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

Half-Life = 38.222 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00562 (Junge-Pankow, Mackay avg)

0.0042 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.693E+004 L/kg (MCI method)

Log Koc: 4.229 (MCI method)

Koc : 1.691E+004 L/kg (Kow method)

Log Koc: 4.228 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 7.729E-002 L/mol-sec

Kb Half-Life at pH 8: 103.796 days

Kb Half-Life at pH 7: 2.842 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.688 (BCF = 4877 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0998 days (HL = 0.7946 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.425 (BCF = 265.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.442 (BAF = 276.8)

log Kow used: 6.09 (estimated)

Volatilization from Water:

Henry LC: 0.00014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.586 hours

Half-Life from Model Lake : 232.1 hours (9.669 days)

Removal In Wastewater Treatment:

Total removal: 92.52 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.64 percent

Total to Air: 0.11 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0281 0.491 1000

Water 11.2 900 1000

Soil 78.4 1.8e+003 1000

Sediment 10.4 8.1e+003 0

Persistence Time: 1.1e+003 hr

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