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CAS Num: 000592-57-4

SMILES : C(=CC=CC1)C1

CHEM : 1,3-Cyclohexadiene

MOL FOR: C6 H8

MOL WT : 80.13

------------------------------ 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) = 2.75

Log Kow (Exper. database match) = 2.47

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

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

Boiling Pt (deg C): 96.10 (Adapted Stein & Brown method)

Melting Pt (deg C): -80.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 94.7 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.26E+004 (Mean VP of Antoine & Grain methods)

MP (exp database): -89 deg C

BP (exp database): 80.5 deg C

VP (exp database): 9.73E+01 mm Hg (1.30E+004 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 295.2

log Kow used: 2.47 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1078.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.44E-002 atm-m3/mole (8.55E+003 Pa-m3/mole)

Group Method: 1.12E-002 atm-m3/mole (1.13E+003 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: 3.382E-002 atm-m3/mole (3.427E+003 Pa-m3/mole)

VP: 94.7 mm Hg (source: MPBPVP)

WS: 295 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.47 (exp database)

Log Kaw used: 0.538 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 1.932

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7094

Biowin2 (Non-Linear Model) : 0.8666

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0221 (weeks )

Biowin4 (Primary Survey Model) : 3.7321 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5380

Biowin6 (MITI Non-Linear Model): 0.6899

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3020

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.6407

BioHC Half-Life (days) : 4.3727

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

Vapor pressure (liquid/subcooled): 1.3E+004 Pa (97.3 mm Hg)

Log Koa (Koawin est ): 1.932

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

Mackay model : 2.31E-010

Octanol/air (Koa) model: 2.1E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.35E-009

Mackay model : 1.85E-008

Octanol/air (Koa) model: 1.68E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 144.2976 E-12 cm3/molecule-sec

Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.889 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec

Half-Life = 0.036 Days (at 7E11 mol/cm3)

Half-Life = 51.570 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.34E-008 (Junge-Pankow, Mackay avg)

1.68E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 145.8 L/kg (MCI method)

Log Koc: 2.164 (MCI method)

Koc : 139.1 L/kg (Kow method)

Log Koc: 2.143 (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 = 1.297 (BCF = 19.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3955 days (HL = 0.4022 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.419 (BCF = 26.22)

Log BAF Arnot-Gobas method (upper trophic) = 1.419 (BAF = 26.22)

log Kow used: 2.47 (expkow database)

Volatilization from Water:

Henry LC: 0.0112 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 0.9602 hours (57.61 min)

Half-Life from Model Lake : 85.53 hours (3.564 days)

Removal In Wastewater Treatment:

Total removal: 81.56 percent

Total biodegradation: 0.04 percent

Total sludge adsorption: 1.31 percent

Total to Air: 80.22 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.164 0.128 1000

Water 70 360 1000

Soil 29.3 720 1000

Sediment 0.53 3.24e+003 0

Persistence Time: 89.1 hr

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