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CAS Number: 10031-88-6

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

CHEM : 2-Heptenal, 2-ethyl-

MOL FOR: C9 H16 O1

MOL WT : 140.23

------------------------------ 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) = 3.11

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

Boiling Pt (deg C): 197.18 (Adapted Stein & Brown method)

Melting Pt (deg C): -28.77 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.415 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 55.4 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 183.4

log Kow used: 3.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 960.54 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Aldehydes

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

Bond Method : 2.73E-004 atm-m3/mole (2.76E+001 Pa-m3/mole)

Group Method: 6.89E-004 atm-m3/mole (6.99E+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: 4.175E-004 atm-m3/mole (4.231E+001 Pa-m3/mole)

VP: 0.415 mm Hg (source: MPBPVP)

WS: 183 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.11 (KowWin est)

Log Kaw used: -1.952 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.062

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0738

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2099 (weeks )

Biowin4 (Primary Survey Model) : 4.1111 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9110

Biowin6 (MITI Non-Linear Model): 0.9529

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5122

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): 50.5 Pa (0.379 mm Hg)

Log Koa (Koawin est ): 5.062

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

Mackay model : 5.94E-008

Octanol/air (Koa) model: 2.83E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.14E-006

Mackay model : 4.75E-006

Octanol/air (Koa) model: 2.27E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 51.4033 E-12 cm3/molecule-sec

Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.497 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec

Half-Life = 0.969 Days (at 7E11 mol/cm3)

Half-Life = 23.249 Hrs

Fraction sorbed to airborne particulates (phi):

3.45E-006 (Junge-Pankow, Mackay avg)

2.27E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 33.22 L/kg (MCI method)

Log Koc: 1.521 (MCI method)

Koc : 260.6 L/kg (Kow method)

Log Koc: 2.416 (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 = 1.721 (BCF = 52.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0265 days (HL = 1.063 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.021 (BCF = 105)

Log BAF Arnot-Gobas method (upper trophic) = 2.021 (BAF = 105)

log Kow used: 3.11 (estimated)

Volatilization from Water:

Henry LC: 0.000689 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.215 hours

Half-Life from Model Lake : 123.5 hours (5.144 days)

Removal In Wastewater Treatment:

Total removal: 27.54 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 5.81 percent

Total to Air: 21.61 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.35 4.11 1000

Water 44.5 360 1000

Soil 53 720 1000

Sediment 0.143 3.24e+003 0

Persistence Time: 166 hr

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