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CAS Num: 006728-31-0

SMILES : O=CCCC=CCC

CHEM : 4-Heptenal, (Z)-

MOL FOR: C7 H12 O1

MOL WT : 112.17

------------------------------ 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) = 2.07

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

Boiling Pt (deg C): 161.22 (Adapted Stein & Brown method)

Melting Pt (deg C): -43.56 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.37 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 316 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1810

log Kow used: 2.07 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5544.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 2.46E-004 atm-m3/mole (2.49E+001 Pa-m3/mole)

Group Method: 8.88E-005 atm-m3/mole (9.00E+000 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: 1.933E-004 atm-m3/mole (1.958E+001 Pa-m3/mole)

VP: 2.37 mm Hg (source: MPBPVP)

WS: 1.81E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.07 (KowWin est)

Log Kaw used: -1.998 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.068

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0872

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2719 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1516 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9509

Biowin6 (MITI Non-Linear Model): 0.9676

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4923

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): 288 Pa (2.16 mm Hg)

Log Koa (Koawin est ): 4.068

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

Mackay model : 1.04E-008

Octanol/air (Koa) model: 2.87E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.76E-007

Mackay model : 8.33E-007

Octanol/air (Koa) model: 2.3E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 82.7654 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 90.3654 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.551 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.420 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.05E-007 (Junge-Pankow, Mackay avg)

2.3E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10.85 L/kg (MCI method)

Log Koc: 1.036 (MCI method)

Koc : 69.31 L/kg (Kow method)

Log Koc: 1.841 (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 = 1.036 (BCF = 10.86 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3911 days (HL = 0.4063 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.082 (BCF = 12.08)

Log BAF Arnot-Gobas method (upper trophic) = 1.082 (BAF = 12.08)

log Kow used: 2.07 (estimated)

Volatilization from Water:

Henry LC: 8.88E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 8.064 hours

Half-Life from Model Lake : 176.8 hours (7.366 days)

Removal In Wastewater Treatment:

Total removal: 6.62 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.14 percent

Total to Air: 4.38 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.397 1.16 1000

Water 39.5 208 1000

Soil 60 416 1000

Sediment 0.0845 1.87e+003 0

Persistence Time: 195 hr

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