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CAS Number: 2060-59-5
SMILES : CC#CC#CC#CC#CC#CC=C
CHEM :
MOL FOR: C13 H6
MOL WT : 162.19
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 5.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 285.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 112.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00101 (Modified Grain method)
VP (Pa, 25 deg C) : 0.135 (Modified Grain method)
Subcooled liquid VP: 0.00736 mm Hg (25 deg C, Mod-Grain method)
: 0.981 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7841
log Kow used: 5.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.9184 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.15E-003 atm-m3/mole (5.21E+002 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: 2.749E-004 atm-m3/mole (2.785E+001 Pa-m3/mole)
VP: 0.00101 mm Hg (source: MPBPVP)
WS: 0.784 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.15 (KowWin est)
Log Kaw used: -0.677 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.827
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6703
Biowin2 (Non-Linear Model) : 0.6694
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8407 (weeks )
Biowin4 (Primary Survey Model) : 3.6137 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2486
Biowin6 (MITI Non-Linear Model): 0.1139
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5359
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.3730
BioHC Half-Life (days) : 2.3603
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.981 Pa (0.00736 mm Hg)
Log Koa (Koawin est ): 5.827
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.06E-006
Octanol/air (Koa) model: 1.65E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00011
Mackay model : 0.000245
Octanol/air (Koa) model: 1.32E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 236.1510 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.544 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.190000 E-17 cm3/molecule-sec
Half-Life = 6.032 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.000177 (Junge-Pankow, Mackay avg)
1.32E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8781 L/kg (MCI method)
Log Koc: 3.944 (MCI method)
Koc : 2.946E+004 L/kg (Kow method)
Log Koc: 4.469 (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 v3.01):
Log BCF from regression-based method = 3.062 (BCF = 1153 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1700 days (HL = 1.479 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.763 (BCF = 579.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.770 (BAF = 588.6)
log Kow used: 5.15 (estimated)
Volatilization from Water:
Henry LC: 0.00515 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.444 hours
Half-Life from Model Lake : 122.5 hours (5.106 days)
Removal In Wastewater Treatment:
Total removal: 88.04 percent
Total biodegradation: 0.52 percent
Total sludge adsorption: 70.89 percent
Total to Air: 16.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.199 1.08 1000
Water 15.9 360 1000
Soil 79.7 720 1000
Sediment 4.17 3.24e+003 0
Persistence Time: 393 hr