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CAS Number: 14812-03-4

SMILES : CCCCCCC=CC(=O)O

CHEM : (E)-non-2-enoic acid

MOL FOR: C9 H16 O2

MOL WT : 156.23

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.31

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

Boiling Pt (deg C): 267.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 58.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00532 (Modified Grain method)

VP (Pa, 25 deg C) : 0.709 (Modified Grain method)

Subcooled liquid VP: 0.0108 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 263.7

log Kow used: 3.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 148.61 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 1.87E-006 atm-m3/mole (1.89E-001 Pa-m3/mole)

Group Method: 7.73E-007 atm-m3/mole (7.84E-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: 4.147E-006 atm-m3/mole (4.202E-001 Pa-m3/mole)

VP: 0.00532 mm Hg (source: MPBPVP)

WS: 264 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.31 (KowWin est)

Log Kaw used: -4.117 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.427

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8543

Biowin2 (Non-Linear Model) : 0.9636

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5169 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2770 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6884

Biowin6 (MITI Non-Linear Model): 0.7980

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6085

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): 1.44 Pa (0.0108 mm Hg)

Log Koa (Koawin est ): 7.427

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

Mackay model : 2.08E-006

Octanol/air (Koa) model: 6.56E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.52E-005

Mackay model : 0.000167

Octanol/air (Koa) model: 0.000525

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 26.9641 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 29.6241 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 4.760 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 4.333 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.000121 (Junge-Pankow, Mackay avg)

0.000525 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 52.75 L/kg (MCI method)

Log Koc: 1.722 (MCI method)

Koc : 96.96 L/kg (Kow method)

Log Koc: 1.987 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0576 days (HL = 1.142 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.172 (BCF = 148.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.172 (BAF = 148.8)

log Kow used: 3.31 (estimated)

Volatilization from Water:

Henry LC: 7.73E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 948 hours (39.5 days)

Half-Life from Model Lake : 1.045E+004 hours (435.3 days)

Removal In Wastewater Treatment:

Total removal: 9.42 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 9.22 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.23 7.95 1000

Water 30.9 208 1000

Soil 67.8 416 1000

Sediment 0.111 1.87e+003 0

Persistence Time: 273 hr

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