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CAS Number: 5187-71-3

SMILES : O=CC(C)CC=C

CHEM : 4-PENTENAL, 2-METHYL-

MOL FOR: C6 H10 O1

MOL WT : 98.15

------------------------------ 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) = 1.59

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

Boiling Pt (deg C): 116.55 (Adapted Stein & Brown method)

Melting Pt (deg C): -68.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 18.2 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.43E+003 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 5208

log Kow used: 1.59 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13094 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 1.57E-004 atm-m3/mole (1.59E+001 Pa-m3/mole)

Group Method: 1.17E-004 atm-m3/mole (1.19E+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: 4.513E-004 atm-m3/mole (4.573E+001 Pa-m3/mole)

VP: 18.2 mm Hg (source: MPBPVP)

WS: 5.21E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.59 (KowWin est)

Log Kaw used: -2.193 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.783

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9855

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0046 (weeks )

Biowin4 (Primary Survey Model) : 3.9028 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8493

Biowin6 (MITI Non-Linear Model): 0.9464

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5186

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): 2.28E+003 Pa (17.1 mm Hg)

Log Koa (Koawin est ): 3.783

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

Mackay model : 1.32E-009

Octanol/air (Koa) model: 1.49E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.75E-008

Mackay model : 1.05E-007

Octanol/air (Koa) model: 1.19E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 53.0226 E-12 cm3/molecule-sec

Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.421 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

7.64E-008 (Junge-Pankow, Mackay avg)

1.19E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.243 L/kg (MCI method)

Log Koc: 0.720 (MCI method)

Koc : 37.61 L/kg (Kow method)

Log Koc: 1.575 (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 v3.01):

Log BCF from regression-based method = 0.715 (BCF = 5.19 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6794 days (HL = 0.2092 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.648 (BCF = 4.451)

Log BAF Arnot-Gobas method (upper trophic) = 0.648 (BAF = 4.451)

log Kow used: 1.59 (estimated)

Volatilization from Water:

Henry LC: 0.000117 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.969 hours

Half-Life from Model Lake : 148.2 hours (6.174 days)

Removal In Wastewater Treatment:

Total removal: 7.51 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 percent

Total to Air: 5.60 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.34 4 1000

Water 46.8 360 1000

Soil 51.8 720 1000

Sediment 0.096 3.24e+003 0

Persistence Time: 232 hr

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