SMILES : CC1=CC=CCC1
CHEM : Cyclohexadiene, methyl-
CAS NUM: 030640-46-1
MOL FOR: C7 H10
MOL WT : 94.16
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
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 v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.32E-001 atm-m3/mole
Group Method: 1.65E-002 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.695E-002 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 268
Log Koc: 2.428
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.836 (BCF = 68.48)
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: 2.887 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 0.175 0.228 1000
Water 44.4 360 1000
Soil 54.2 720 1000
Sediment 1.29 3.24e+003 0
Persistence Time: 140 hr