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CAS Num: 013991-37-2

SMILES : OC(=O)C=CCC

CHEM : 2-PENTENOIC ACID (E)

MOL FOR: C5 H8 O2

MOL WT : 100.12

------------------------------ 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) = 1.35

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

Boiling Pt (deg C): 194.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 14.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.486 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 64.8 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2.06e+004

log Kow used: 1.35 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 6.29e+004 mg/L (20 deg C)

Exper. Ref: BEILSTEIN

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13393 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 : 6.01E-007 atm-m3/mole (6.09E-002 Pa-m3/mole)

Group Method: 1.94E-007 atm-m3/mole (1.97E-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: 3.108E-006 atm-m3/mole (3.149E-001 Pa-m3/mole)

VP: 0.486 mm Hg (source: MPBPVP)

WS: 2.06E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.35 (KowWin est)

Log Kaw used: -4.610 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.960

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8810

Biowin2 (Non-Linear Model) : 0.9833

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.6409 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3579 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6577

Biowin6 (MITI Non-Linear Model): 0.7818

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5045

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): 59.1 Pa (0.443 mm Hg)

Log Koa (Koawin est ): 5.960

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

Mackay model : 5.08E-008

Octanol/air (Koa) model: 2.24E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.83E-006

Mackay model : 4.06E-006

Octanol/air (Koa) model: 1.79E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.3613 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 24.0213 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 6.009 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 5.343 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):

2.95E-006 (Junge-Pankow, Mackay avg)

1.79E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.782 L/kg (MCI method)

Log Koc: 0.680 (MCI method)

Koc : 7.988 L/kg (Kow method)

Log Koc: 0.902 (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) = -0.4990 days (HL = 0.317 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.485 (BCF = 3.053)

Log BAF Arnot-Gobas method (upper trophic) = 0.485 (BAF = 3.053)

log Kow used: 1.35 (estimated)

Volatilization from Water:

Henry LC: 1.94E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3021 hours (125.9 days)

Half-Life from Model Lake : 3.304E+004 hours (1377 days)

Removal In Wastewater Treatment:

Total removal: 1.95 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.84 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.38 9.63 1000

Water 38.1 208 1000

Soil 60.5 416 1000

Sediment 0.0728 1.87e+003 0

Persistence Time: 264 hr

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