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CAS Number: 1862-61-9

SMILES : O=C(OC)C=C(CCC=C(C)C)C

CHEM : 2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester, (Z)-

MOL FOR: C11 H18 O2

MOL WT : 182.26

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 3.98

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

Boiling Pt (deg C): 230.97 (Adapted Stein & Brown method)

Melting Pt (deg C): -16.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0743 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 9.91 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 21.24

log Kow used: 3.98 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 185.41 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

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

Bond Method : 9.72E-004 atm-m3/mole (9.85E+001 Pa-m3/mole)

Group Method: 1.04E-004 atm-m3/mole (1.06E+001 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: 8.389E-004 atm-m3/mole (8.500E+001 Pa-m3/mole)

VP: 0.0743 mm Hg (source: MPBPVP)

WS: 21.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.98 (KowWin est)

Log Kaw used: -1.401 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.381

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8350

Biowin2 (Non-Linear Model) : 0.9890

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9366 (weeks )

Biowin4 (Primary Survey Model) : 3.8137 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6265

Biowin6 (MITI Non-Linear Model): 0.6690

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5946

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): 9.36 Pa (0.0702 mm Hg)

Log Koa (Koawin est ): 5.381

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

Mackay model : 3.21E-007

Octanol/air (Koa) model: 5.9E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.16E-005

Mackay model : 2.56E-005

Octanol/air (Koa) model: 4.72E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 120.2382 E-12 cm3/molecule-sec

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

Half-Life = 1.067 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec

Half-Life = 0.023 Days (at 7E11 mol/cm3)

Half-Life = 32.747 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.86E-005 (Junge-Pankow, Mackay avg)

4.72E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 288.9 L/kg (MCI method)

Log Koc: 2.461 (MCI method)

Koc : 1151 L/kg (Kow method)

Log Koc: 3.061 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.604E-003 L/mol-sec

Kb Half-Life at pH 8: 3.326 years

Kb Half-Life at pH 7: 33.258 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.296 (BCF = 197.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3140 days (HL = 0.4853 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.233 (BCF = 171.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.233 (BAF = 171.1)

log Kow used: 3.98 (estimated)

Volatilization from Water:

Henry LC: 0.000104 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 8.978 hours

Half-Life from Model Lake : 211.1 hours (8.798 days)

Removal In Wastewater Treatment:

Total removal: 32.16 percent

Total biodegradation: 0.30 percent

Total sludge adsorption: 28.28 percent

Total to Air: 3.58 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0646 0.435 1000

Water 22.9 360 1000

Soil 76.7 720 1000

Sediment 0.29 3.24e+003 0

Persistence Time: 409 hr

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