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CAS Number: 21195-59-5
SMILES : CC1=CCC(C=C1)C(=C)C
CHEM : 2-methyl-5-prop-1-en-2-ylcyclohexa-1,3-diene
MOL FOR: C10 H14
MOL WT : 134.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 170.45 (Adapted Stein & Brown method)
Melting Pt (deg C): -39.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.05 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 273 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.955
log Kow used: 4.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 37.433 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.72E-001 atm-m3/mole (2.76E+004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.225E-001 atm-m3/mole (1.241E+004 Pa-m3/mole)
VP: 2.05 mm Hg (source: MPBPVP)
WS: 2.96 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.61 (KowWin est)
Log Kaw used: 1.046 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.564
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6836
Biowin2 (Non-Linear Model) : 0.7508
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9026 (weeks )
Biowin4 (Primary Survey Model) : 3.6541 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3768
Biowin6 (MITI Non-Linear Model): 0.2572
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2288
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.3788
BioHC Half-Life (days) : 2.3922
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 249 Pa (1.87 mm Hg)
Log Koa (Koawin est ): 3.564
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.2E-008
Octanol/air (Koa) model: 8.99E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.35E-007
Mackay model : 9.63E-007
Octanol/air (Koa) model: 7.2E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 245.2070 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.523 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 101.199997 E-17 cm3/molecule-sec
Half-Life = 0.011 Days (at 7E11 mol/cm3)
Half-Life = 16.307 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.99E-007 (Junge-Pankow, Mackay avg)
7.2E-008 (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 : 1.001E+004 L/kg (Kow method)
Log Koc: 4.001 (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 = 2.710 (BCF = 513.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6297 days (HL = 4.262 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.089 (BCF = 1227)
Log BAF Arnot-Gobas method (upper trophic) = 3.104 (BAF = 1270)
log Kow used: 4.61 (estimated)
Volatilization from Water:
Henry LC: 0.272 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.185 hours
Half-Life from Model Lake : 110.1 hours (4.586 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.32 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 37.47 percent
Total to Air: 61.74 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.346 0.216 1000
Water 84.5 360 1000
Soil 11.8 720 1000
Sediment 3.29 3.24e+003 0
Persistence Time: 72.7 hr