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CAS Number: 55290-63-6
SMILES : C(#CC=Cc1occc1)C#CC=CC
CHEM :
MOL FOR: C13 H10 O1
MOL WT : 182.22
------------------------------ 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) = 4.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 286.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000842 (Modified Grain method)
VP (Pa, 25 deg C) : 0.112 (Modified Grain method)
Subcooled liquid VP: 0.00404 mm Hg (25 deg C, Mod-Grain method)
: 0.539 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.541
log Kow used: 4.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.88 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.64E-004 atm-m3/mole (8.76E+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: 2.677E-005 atm-m3/mole (2.713E+000 Pa-m3/mole)
VP: 0.000842 mm Hg (source: MPBPVP)
WS: 7.54 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.51 (KowWin est)
Log Kaw used: -1.452 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.962
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6608
Biowin2 (Non-Linear Model) : 0.6038
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7965 (weeks )
Biowin4 (Primary Survey Model) : 3.5848 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2198
Biowin6 (MITI Non-Linear Model): 0.0961
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1761
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): 0.539 Pa (0.00404 mm Hg)
Log Koa (Koawin est ): 5.962
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.57E-006
Octanol/air (Koa) model: 2.25E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000201
Mackay model : 0.000445
Octanol/air (Koa) model: 1.8E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 244.5223 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 264.2823 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.525 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 29.140 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.624750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 3.243500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 16.928 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 8.480 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000323 (Junge-Pankow, Mackay avg)
1.8E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.634E+004 L/kg (MCI method)
Log Koc: 4.213 (MCI method)
Koc : 8200 L/kg (Kow method)
Log Koc: 3.914 (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 = 2.643 (BCF = 440 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4647 days (HL = 2.915 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.947 (BCF = 885.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.953 (BAF = 897.5)
log Kow used: 4.51 (estimated)
Volatilization from Water:
Henry LC: 0.000864 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.292 hours
Half-Life from Model Lake : 138.2 hours (5.758 days)
Removal In Wastewater Treatment:
Total removal: 64.28 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 51.94 percent
Total to Air: 11.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.147 0.988 1000
Water 15.2 360 1000
Soil 77.3 720 1000
Sediment 7.28 3.24e+003 0
Persistence Time: 443 hr