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CAS Num: 076649-26-8

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

CHEM : 3,6-Nonadien-1-ol, acetate

MOL FOR: C11 H18 O2

MOL WT : 182.26

------------------------------ 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) = 3.87

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

Boiling Pt (deg C): 240.90 (Adapted Stein & Brown method)

Melting Pt (deg C): -0.13 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0441 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 5.89 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 26.5

log Kow used: 3.87 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 68.65 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.31E-003 atm-m3/mole (1.33E+002 Pa-m3/mole)

Group Method: 1.23E-004 atm-m3/mole (1.24E+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: 3.991E-004 atm-m3/mole (4.044E+001 Pa-m3/mole)

VP: 0.0441 mm Hg (source: MPBPVP)

WS: 26.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.87 (KowWin est)

Log Kaw used: -1.271 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.141

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9434

Biowin2 (Non-Linear Model) : 0.9982

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2349 (weeks )

Biowin4 (Primary Survey Model) : 4.0828 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7369

Biowin6 (MITI Non-Linear Model): 0.8293

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3409

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): 5.65 Pa (0.0424 mm Hg)

Log Koa (Koawin est ): 5.141

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

Mackay model : 5.31E-007

Octanol/air (Koa) model: 3.4E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.92E-005

Mackay model : 4.25E-005

Octanol/air (Koa) model: 2.72E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 117.8644 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 133.0644 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.089 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.965 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

3.08E-005 (Junge-Pankow, Mackay avg)

2.72E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 372.8 L/kg (MCI method)

Log Koc: 2.571 (MCI method)

Koc : 1000 L/kg (Kow method)

Log Koc: 3.000 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 9.412E-002 L/mol-sec

Kb Half-Life at pH 8: 85.228 days

Kb Half-Life at pH 7: 2.333 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.222 (BCF = 166.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5585 days (HL = 0.2764 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.010 (BCF = 102.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.010 (BAF = 102.2)

log Kow used: 3.87 (estimated)

Volatilization from Water:

Henry LC: 0.000123 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.804 hours

Half-Life from Model Lake : 198.3 hours (8.264 days)

Removal In Wastewater Treatment:

Total removal: 28.35 percent

Total biodegradation: 0.26 percent

Total sludge adsorption: 23.65 percent

Total to Air: 4.43 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.106 0.712 1000

Water 22.1 360 1000

Soil 77.4 720 1000

Sediment 0.343 3.24e+003 0

Persistence Time: 410 hr

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