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CAS Num: 000629-20-9
SMILES : C1=CC=CC=CC=C1
CHEM : 1,3,5,7-Cyclooctatetraene
MOL FOR: C8 H8
MOL WT : 104.15
------------------------------ 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) = 3.30
Log Kow (Exper. database match) = 3.08
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 152.52 (Adapted Stein & Brown method)
Melting Pt (deg C): -55.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.79 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.04E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -4.7 deg C
BP (exp database): 140.5 deg C
VP (exp database): 7.80E+00 mm Hg (1.04E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 77.29
log Kow used: 3.08 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 223.91 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.22E-002 atm-m3/mole (6.30E+003 Pa-m3/mole)
Group Method: 8.88E-004 atm-m3/mole (9.00E+001 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: 1.381E-002 atm-m3/mole (1.400E+003 Pa-m3/mole)
VP: 7.79 mm Hg (source: MPBPVP)
WS: 77.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.08 (exp database)
Log Kaw used: 0.405 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.675
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6980
Biowin2 (Non-Linear Model) : 0.8220
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9690 (weeks )
Biowin4 (Primary Survey Model) : 3.6975 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4518
Biowin6 (MITI Non-Linear Model): 0.4371
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2479
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4367
BioHC Half-Life (days) : 2.7331
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.04E+003 Pa (7.8 mm Hg)
Log Koa (Koawin est ): 2.675
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.88E-009
Octanol/air (Koa) model: 1.16E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.04E-007
Mackay model : 2.31E-007
Octanol/air (Koa) model: 9.29E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 205.1900 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.626 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.620000 E-17 cm3/molecule-sec
Half-Life = 0.707 Days (at 7E11 mol/cm3)
Half-Life = 16.978 Hrs
Fraction sorbed to airborne particulates (phi):
1.67E-007 (Junge-Pankow, Mackay avg)
9.29E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 484.2 L/kg (MCI method)
Log Koc: 2.685 (MCI method)
Koc : 470.7 L/kg (Kow method)
Log Koc: 2.673 (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 = 1.699 (BCF = 50.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0668 days (HL = 0.8575 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.972 (BCF = 93.82)
Log BAF Arnot-Gobas method (upper trophic) = 1.972 (BAF = 93.83)
log Kow used: 3.08 (expkow database)
Volatilization from Water:
Henry LC: 0.000888 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.714 hours
Half-Life from Model Lake : 104.3 hours (4.345 days)
Removal In Wastewater Treatment:
Total removal: 31.34 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 5.39 percent
Total to Air: 25.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.275 1.17 1000
Water 21 360 1000
Soil 78.3 720 1000
Sediment 0.403 3.24e+003 0
Persistence Time: 330 hr