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CAS Number: 1617-37-4

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

CHEM : 2-Pentenoic acid, 2-methyl-, (Z)-

MOL FOR: C6 H10 O2

MOL WT : 114.15

------------------------------ 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) = 1.89

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

Boiling Pt (deg C): 208.44 (Adapted Stein & Brown method)

Melting Pt (deg C): 16.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.178 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 23.7 (Mean VP of Antoine & Grain methods)

MP (exp database): 24.4 deg C

BP (exp database): 214 deg C

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

Water Solubility at 25 deg C (mg/L): 6330

log Kow used: 1.89 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7287 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 : 9.42E-007 atm-m3/mole (9.54E-002 Pa-m3/mole)

Group Method: 1.23E-006 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: 4.224E-006 atm-m3/mole (4.280E-001 Pa-m3/mole)

VP: 0.178 mm Hg (source: MPBPVP)

WS: 6.33E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.89 (KowWin est)

Log Kaw used: -4.414 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.304

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7659

Biowin2 (Non-Linear Model) : 0.8840

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3115 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0686 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6101

Biowin6 (MITI Non-Linear Model): 0.7031

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8162

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): 22 Pa (0.165 mm Hg)

Log Koa (Koawin est ): 6.304

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

Mackay model : 1.36E-007

Octanol/air (Koa) model: 4.94E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.93E-006

Mackay model : 1.09E-005

Octanol/air (Koa) model: 3.95E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 32.1723 E-12 cm3/molecule-sec

Half-Life = 0.332 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.990 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

7.92E-006 (Junge-Pankow, Mackay avg)

3.95E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.829 L/kg (MCI method)

Log Koc: 0.894 (MCI method)

Koc : 15.89 L/kg (Kow method)

Log Koc: 1.201 (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) = -0.2546 days (HL = 0.5564 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.936 (BCF = 8.622)

Log BAF Arnot-Gobas method (upper trophic) = 0.936 (BAF = 8.622)

log Kow used: 1.89 (estimated)

Volatilization from Water:

Henry LC: 1.23E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 509.7 hours (21.24 days)

Half-Life from Model Lake : 5649 hours (235.4 days)

Removal In Wastewater Treatment:

Total removal: 2.22 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.06 percent

Total to Air: 0.07 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.505 2.54 1000

Water 38.9 208 1000

Soil 60.6 416 1000

Sediment 0.0787 1.87e+003 0

Persistence Time: 243 hr

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