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CAS Number: 495-74-9
SMILES : c(ccc1C(=O)C#CC#CC)cc1
CHEM : 2,4-HEXADIYN-1-ONE, 1-PHENYL-
MOL FOR: C12 H8 O1
MOL WT : 168.20
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 287.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 100.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000697 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0929 (Modified Grain method)
Subcooled liquid VP: 0.00381 mm Hg (25 deg C, Mod-Grain method)
: 0.507 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 286.4
log Kow used: 2.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 458.68 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-006 atm-m3/mole (1.46E-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: 5.386E-007 atm-m3/mole (5.457E-002 Pa-m3/mole)
VP: 0.000697 mm Hg (source: MPBPVP)
WS: 286 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.74 (KowWin est)
Log Kaw used: -4.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.967
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8024
Biowin2 (Non-Linear Model) : 0.8772
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8270 (weeks )
Biowin4 (Primary Survey Model) : 3.5877 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3710
Biowin6 (MITI Non-Linear Model): 0.2939
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1057
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.508 Pa (0.00381 mm Hg)
Log Koa (Koawin est ): 6.967
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.91E-006
Octanol/air (Koa) model: 2.28E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000213
Mackay model : 0.000472
Octanol/air (Koa) model: 0.000182
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.2985 E-12 cm3/molecule-sec
Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.604 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):
0.000343 (Junge-Pankow, Mackay avg)
0.000182 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 598.6 L/kg (MCI method)
Log Koc: 2.777 (MCI method)
Koc : 432.8 L/kg (Kow method)
Log Koc: 2.636 (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 = 0.890 (BCF = 7.763 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7601 days (HL = 0.1737 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.495 (BCF = 31.27)
Log BAF Arnot-Gobas method (upper trophic) = 1.495 (BAF = 31.27)
log Kow used: 2.74 (estimated)
Volatilization from Water:
Henry LC: 1.45E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 525 hours (21.87 days)
Half-Life from Model Lake : 5836 hours (243.2 days)
Removal In Wastewater Treatment:
Total removal: 4.08 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.89 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.498 5.2 1000
Water 25 360 1000
Soil 74 720 1000
Sediment 0.57 3.24e+003 0
Persistence Time: 464 hr