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CAS Number: 502-12-5
SMILES : O=C1OC(C=C=CC#CC#C)CC1
CHEM :
MOL FOR: C11 H8 O2
MOL WT : 172.18
------------------------------ 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) = 1.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 317.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 92.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000167 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0223 (Modified Grain method)
Subcooled liquid VP: 0.000754 mm Hg (25 deg C, Mod-Grain method)
: 0.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1806
log Kow used: 1.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 318.86 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.35E-005 atm-m3/mole (3.39E+000 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: 2.095E-008 atm-m3/mole (2.123E-003 Pa-m3/mole)
VP: 0.000167 mm Hg (source: MPBPVP)
WS: 1.81E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.78 (KowWin est)
Log Kaw used: -2.863 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.643
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8398
Biowin2 (Non-Linear Model) : 0.9905
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9589 (weeks )
Biowin4 (Primary Survey Model) : 3.8283 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6079
Biowin6 (MITI Non-Linear Model): 0.5991
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6603
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.101 Pa (0.000754 mm Hg)
Log Koa (Koawin est ): 4.643
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.98E-005
Octanol/air (Koa) model: 1.08E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00108
Mackay model : 0.00238
Octanol/air (Koa) model: 8.63E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.6107 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.101 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.103500 E-17 cm3/molecule-sec
Half-Life = 11.072 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.00173 (Junge-Pankow, Mackay avg)
8.63E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 218.7 L/kg (MCI method)
Log Koc: 2.340 (MCI method)
Koc : 69.84 L/kg (Kow method)
Log Koc: 1.844 (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 = 0.843 (BCF = 6.962 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7887 days (HL = 0.01627 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.441 (BCF = 2.761)
Log BAF Arnot-Gobas method (upper trophic) = 0.441 (BAF = 2.761)
log Kow used: 1.78 (estimated)
Volatilization from Water:
Henry LC: 3.35E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 24.27 hours (1.011 days)
Half-Life from Model Lake : 374.8 hours (15.62 days)
Removal In Wastewater Treatment:
Total removal: 3.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.96 percent
Total to Air: 1.79 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.267 2.18 1000
Water 25.1 360 1000
Soil 74.4 720 1000
Sediment 0.256 3.24e+003 0
Persistence Time: 430 hr