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CAS Number: 20237-34-7

SMILES : C=CC=CCC

CHEM : trans-1,3-Hexadiene

MOL FOR: C6 H10

MOL WT : 82.15

------------------------------ 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) = 2.94

Log Kow (Exper. database match) = 3.16

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 77.36 (Adapted Stein & Brown method)

Melting Pt (deg C): -95.56 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 126 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.68E+004 (Mean VP of Antoine & Grain methods)

MP (exp database): -102.4 deg C

BP (exp database): 73.2 deg C

VP (exp database): 1.29E+02 mm Hg (1.72E+004 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 75.32

log Kow used: 3.16 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 540.55 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.62E-001 atm-m3/mole (1.64E+004 Pa-m3/mole)

Group Method: 1.17E-001 atm-m3/mole (1.19E+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: 1.808E-001 atm-m3/mole (1.832E+004 Pa-m3/mole)

VP: 126 mm Hg (source: MPBPVP)

WS: 75.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.16 (exp database)

Log Kaw used: 0.821 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.339

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8169

Biowin2 (Non-Linear Model) : 0.9755

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3160 (days-weeks )

Biowin4 (Primary Survey Model) : 3.9983 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5485

Biowin6 (MITI Non-Linear Model): 0.6782

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0972

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.4261

BioHC Half-Life (days) : 2.6674

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

Vapor pressure (liquid/subcooled): 1.72E+004 Pa (129 mm Hg)

Log Koa (Koawin est ): 2.339

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

Mackay model : 1.74E-010

Octanol/air (Koa) model: 5.36E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.3E-009

Mackay model : 1.4E-008

Octanol/air (Koa) model: 4.29E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 106.1013 E-12 cm3/molecule-sec

Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.210 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 5.260000 E-17 cm3/molecule-sec

Half-Life = 0.218 Days (at 7E11 mol/cm3)

Half-Life = 5.229 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.01E-008 (Junge-Pankow, Mackay avg)

4.29E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 131.5 L/kg (MCI method)

Log Koc: 2.119 (MCI method)

Koc : 552.3 L/kg (Kow method)

Log Koc: 2.742 (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 = 1.752 (BCF = 56.49 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0211 days (HL = 1.05 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.055 (BCF = 113.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.055 (BAF = 113.5)

log Kow used: 3.16 (expkow database)

Volatilization from Water:

Henry LC: 0.117 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 0.9294 hours (55.77 min)

Half-Life from Model Lake : 86.14 hours (3.589 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 97.88 percent

Total biodegradation: 0.03 percent

Total sludge adsorption: 3.55 percent

Total to Air: 94.30 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.26 1.59 1000

Water 90.6 208 1000

Soil 5.63 416 1000

Sediment 0.538 1.87e+003 0

Persistence Time: 53.9 hr

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