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CAS Num: 000109-20-6

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

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

MOL FOR: C15 H26 O2

MOL WT : 238.37

------------------------------ 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) = 5.88

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

Boiling Pt (deg C): 288.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 14.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0036 (Modified Grain method)

VP (Pa, 25 deg C) : 0.48 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.2633

log Kow used: 5.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.8898 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 5.66E-003 atm-m3/mole (5.74E+002 Pa-m3/mole)

Group Method: 1.23E-003 atm-m3/mole (1.24E+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: 4.288E-003 atm-m3/mole (4.345E+002 Pa-m3/mole)

VP: 0.0036 mm Hg (source: MPBPVP)

WS: 0.263 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.88 (KowWin est)

Log Kaw used: -0.636 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.516

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8082

Biowin2 (Non-Linear Model) : 0.9760

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8126 (weeks )

Biowin4 (Primary Survey Model) : 3.7328 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5081

Biowin6 (MITI Non-Linear Model): 0.4657

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4011

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): 0.48 Pa (0.0036 mm Hg)

Log Koa (Koawin est ): 6.516

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

Mackay model : 6.25E-006

Octanol/air (Koa) model: 8.05E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000226

Mackay model : 0.0005

Octanol/air (Koa) model: 6.44E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 181.0769 E-12 cm3/molecule-sec

Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.709 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):

0.000363 (Junge-Pankow, Mackay avg)

6.44E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2680 L/kg (MCI method)

Log Koc: 3.428 (MCI method)

Koc : 1.294E+004 L/kg (Kow method)

Log Koc: 4.112 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.834E-002 L/mol-sec

Kb Half-Life at pH 8: 165.952 days

Kb Half-Life at pH 7: 4.544 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.543 (BCF = 3495 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2256 days (HL = 1.681 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.780 (BCF = 601.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.824 (BAF = 667.1)

log Kow used: 5.88 (estimated)

Volatilization from Water:

Henry LC: 0.00123 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.31 hours

Half-Life from Model Lake : 154.7 hours (6.444 days)

Removal In Wastewater Treatment:

Total removal: 91.82 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 89.81 percent

Total to Air: 1.26 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0472 0.261 1000

Water 17.2 360 1000

Soil 81.3 720 1000

Sediment 1.42 3.24e+003 0

Persistence Time: 392 hr

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