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CAS Num: 000099-85-4

SMILES : C(=CCC(=C1)C)(C1)C(C)C

CHEM : 1,4-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-

MOL FOR: C10 H16

MOL WT : 136.24

------------------------------ 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) = 4.75

Log Kow (Exper. database match) = 4.50

Exper. Ref: LI,J & PERDUE,EM (1995)

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

Boiling Pt (deg C): 169.36 (Adapted Stein & Brown method)

Melting Pt (deg C): -31.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.15 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 153 (Mean VP of Antoine & Grain methods)

MP (exp database): -10 deg C

BP (exp database): 183 deg C

VP (exp database): 1.09E+00 mm Hg (1.45E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 3.618

log Kow used: 4.50 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 8.68 mg/L (22 deg C)

Exper. Ref: LI,J & PERDUE,EM (1995)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 59.034 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.48E-001 atm-m3/mole (4.54E+004 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 2.25E-02 atm-m3/mole (2.28E+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: 5.698E-002 atm-m3/mole (5.773E+003 Pa-m3/mole)

VP: 1.15 mm Hg (source: MPBPVP)

WS: 3.62 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.50 (exp database)

Log Kaw used: -0.036 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.536

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6827

Biowin2 (Non-Linear Model) : 0.7454

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8981 (weeks )

Biowin4 (Primary Survey Model) : 3.6512 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3092

Biowin6 (MITI Non-Linear Model): 0.2852

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0444

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.6544

BioHC Half-Life (days) : 4.5120

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

Vapor pressure (liquid/subcooled): 145 Pa (1.09 mm Hg)

Log Koa (Koawin est ): 4.536

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

Mackay model : 2.06E-008

Octanol/air (Koa) model: 8.43E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.46E-007

Mackay model : 1.65E-006

Octanol/air (Koa) model: 6.75E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 178.0786 E-12 cm3/molecule-sec

Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.721 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 19.189 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.2E-006 (Junge-Pankow, Mackay avg)

6.75E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1120 L/kg (MCI method)

Log Koc: 3.049 (MCI method)

Koc : 8038 L/kg (Kow method)

Log Koc: 3.905 (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 = 2.636 (BCF = 432.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4309 days (HL = 2.697 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.920 (BCF = 831.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.925 (BAF = 841.4)

log Kow used: 4.50 (expkow database)

Volatilization from Water:

Henry LC: 0.0225 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.221 hours

Half-Life from Model Lake : 111.2 hours (4.633 days)

Removal In Wastewater Treatment:

Total removal: 92.85 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 36.95 percent

Total to Air: 55.72 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.439 0.586 1000

Water 43.6 360 1000

Soil 54.3 720 1000

Sediment 1.7 3.24e+003 0

Persistence Time: 142 hr

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