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CAS Num: 030640-46-1


CHEM : Cyclohexadiene, methyl-


MOL WT : 94.16

------------------------------ 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) = 3.29

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

Boiling Pt (deg C): 117.82 (Adapted Stein & Brown method)

Melting Pt (deg C): -61.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 20.6 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.75E+003 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 54.36

log Kow used: 3.29 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 604.96 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.32E-001 atm-m3/mole (1.34E+004 Pa-m3/mole)

Group Method: 1.65E-002 atm-m3/mole (1.68E+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: 4.695E-002 atm-m3/mole (4.757E+003 Pa-m3/mole)

VP: 20.6 mm Hg (source: MPBPVP)

WS: 54.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.29 (KowWin est)

Log Kaw used: 0.732 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.558

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7027

Biowin2 (Non-Linear Model) : 0.8418

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9911 (weeks )

Biowin4 (Primary Survey Model) : 3.7119 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4905

Biowin6 (MITI Non-Linear Model): 0.5952

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2959

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.5505

BioHC Half-Life (days) : 3.5523

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

Vapor pressure (liquid/subcooled): 2.57E+003 Pa (19.3 mm Hg)

Log Koa (Koawin est ): 2.558

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

Mackay model : 1.17E-009

Octanol/air (Koa) model: 8.87E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.21E-008

Mackay model : 9.33E-008

Octanol/air (Koa) model: 7.1E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 192.4336 E-12 cm3/molecule-sec

Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.667 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec

Half-Life = 0.011 Days (at 7E11 mol/cm3)

Half-Life = 16.502 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.77E-008 (Junge-Pankow, Mackay avg)

7.1E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 233.9 L/kg (MCI method)

Log Koc: 2.369 (MCI method)

Koc : 716.1 L/kg (Kow method)

Log Koc: 2.855 (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 = 1.840 (BCF = 69.13 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0323 days (HL = 0.9283 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.131 (BCF = 135.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.131 (BAF = 135.3)

log Kow used: 3.29 (estimated)

Volatilization from Water:

Henry LC: 0.0165 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.025 hours

Half-Life from Model Lake : 92.54 hours (3.856 days)

Removal In Wastewater Treatment:

Total removal: 87.03 percent

Total biodegradation: 0.05 percent

Total sludge adsorption: 5.14 percent

Total to Air: 81.84 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.287 0.228 1000

Water 68.6 360 1000

Soil 30.4 720 1000

Sediment 0.736 3.24e+003 0

Persistence Time: 90.5 hr

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