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CAS Number: 520-74-1
SMILES : CC#CC#CCc1ccccc1
CHEM :
MOL FOR: C12 H10
MOL WT : 154.21
------------------------------ 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) = 4.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 255.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00686 (Modified Grain method)
VP (Pa, 25 deg C) : 0.914 (Modified Grain method)
Subcooled liquid VP: 0.0201 mm Hg (25 deg C, Mod-Grain method)
: 2.67 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 22.99
log Kow used: 4.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.202 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.90E-004 atm-m3/mole (6.99E+001 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: 6.055E-005 atm-m3/mole (6.135E+000 Pa-m3/mole)
VP: 0.00686 mm Hg (source: MPBPVP)
WS: 23 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.10 (KowWin est)
Log Kaw used: -1.550 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.650
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8569
Biowin2 (Non-Linear Model) : 0.9606
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8055 (weeks )
Biowin4 (Primary Survey Model) : 3.5616 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2392
Biowin6 (MITI Non-Linear Model): 0.1930
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3758
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6963
BioHC Half-Life (days) : 4.9689
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.68 Pa (0.0201 mm Hg)
Log Koa (Koawin est ): 5.650
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-006
Octanol/air (Koa) model: 1.1E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.04E-005
Mackay model : 8.95E-005
Octanol/air (Koa) model: 8.77E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.1151 E-12 cm3/molecule-sec
Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.686 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec
Half-Life = 191.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
6.5E-005 (Junge-Pankow, Mackay avg)
8.77E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4921 L/kg (MCI method)
Log Koc: 3.692 (MCI method)
Koc : 3614 L/kg (Kow method)
Log Koc: 3.558 (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 = 2.371 (BCF = 235 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2854 days (HL = 0.5184 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.275 (BCF = 188.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.275 (BAF = 188.4)
log Kow used: 4.10 (estimated)
Volatilization from Water:
Henry LC: 0.00069 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.321 hours
Half-Life from Model Lake : 129.4 hours (5.394 days)
Removal In Wastewater Treatment:
Total removal: 47.14 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 31.65 percent
Total to Air: 15.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.518 3.37 1000
Water 16.6 360 1000
Soil 80.3 720 1000
Sediment 2.52 3.24e+003 0
Persistence Time: 420 hr