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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