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CAS Number: 14686-14-7

SMILES : CCCC=CCC

CHEM : trans-3-Heptene

MOL FOR: C7 H14

MOL WT : 98.19

------------------------------ 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) = 3.56

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

Boiling Pt (deg C): 103.56 (Adapted Stein & Brown method)

Melting Pt (deg C): -81.39 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 51.4 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 6.86E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -136.6 deg C

BP (exp database): 95.7 deg C

VP (exp database): 5.24E+01 mm Hg (6.99E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 31.08

log Kow used: 3.56 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 25.471 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.62E-001 atm-m3/mole (5.69E+004 Pa-m3/mole)

Group Method: 6.29E-001 atm-m3/mole (6.37E+004 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: 2.137E-001 atm-m3/mole (2.165E+004 Pa-m3/mole)

VP: 51.4 mm Hg (source: MPBPVP)

WS: 31.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.56 (KowWin est)

Log Kaw used: 1.361 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.199

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8092

Biowin2 (Non-Linear Model) : 0.9695

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2805 (days-weeks )

Biowin4 (Primary Survey Model) : 3.9751 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5815

Biowin6 (MITI Non-Linear Model): 0.7456

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2901

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.4819

BioHC Half-Life (days) : 3.0334

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 6.99E+003 Pa (52.4 mm Hg)

Log Koa (Koawin est ): 2.199

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

Mackay model : 4.29E-010

Octanol/air (Koa) model: 3.88E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.55E-008

Mackay model : 3.44E-008

Octanol/air (Koa) model: 3.11E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 59.9662 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 67.5662 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.140 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.900 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):

2.49E-008 (Junge-Pankow, Mackay avg)

3.11E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 239.7 L/kg (MCI method)

Log Koc: 2.380 (MCI method)

Koc : 1228 L/kg (Kow method)

Log Koc: 3.089 (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 = 2.019 (BCF = 104.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1011 days (HL = 1.262 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.350 (BCF = 223.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.350 (BAF = 223.9)

log Kow used: 3.56 (estimated)

Volatilization from Water:

Henry LC: 0.562 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.012 hours

Half-Life from Model Lake : 94.13 hours (3.922 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.57 percent

Total biodegradation: 0.04 percent

Total sludge adsorption: 7.77 percent

Total to Air: 91.76 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.01 1.42 1000

Water 93.2 208 1000

Soil 2.94 416 1000

Sediment 0.815 1.87e+003 0

Persistence Time: 52.3 hr

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