This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 928-36-9
SMILES : CC=CC#CC#CC=CC(=O)OC
CHEM :
MOL FOR: C11 H10 O2
MOL WT : 174.20
------------------------------ 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) = 2.97
Log Kow (Exper. database match) = 2.45
Exper. Ref: MCLACHLAN,D ET AL. (1986)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 265.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0037 (Modified Grain method)
VP (Pa, 25 deg C) : 0.493 (Modified Grain method)
Subcooled liquid VP: 0.0117 mm Hg (25 deg C, Mod-Grain method)
: 1.55 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 474.9
log Kow used: 2.45 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 491.71 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.90E-005 atm-m3/mole (2.94E+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: 1.786E-006 atm-m3/mole (1.809E-001 Pa-m3/mole)
VP: 0.0037 mm Hg (source: MPBPVP)
WS: 475 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.45 (exp database)
Log Kaw used: -2.926 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.376
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8388
Biowin2 (Non-Linear Model) : 0.9902
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9544 (weeks )
Biowin4 (Primary Survey Model) : 3.8254 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5632
Biowin6 (MITI Non-Linear Model): 0.5239
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5547
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): 1.56 Pa (0.0117 mm Hg)
Log Koa (Koawin est ): 5.376
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E-006
Octanol/air (Koa) model: 5.83E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.95E-005
Mackay model : 0.000154
Octanol/air (Koa) model: 4.67E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 159.0056 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 172.3436 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.807 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.745 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.662250 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.318500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.730 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 20.860 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000112 (Junge-Pankow, Mackay avg)
4.67E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 390.2 L/kg (MCI method)
Log Koc: 2.591 (MCI method)
Koc : 163.9 L/kg (Kow method)
Log Koc: 2.215 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec
Kb Half-Life at pH 8: 2.348 years
Kb Half-Life at pH 7: 23.480 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.284 (BCF = 19.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1057 days (HL = 0.07839 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.161 (BCF = 14.48)
Log BAF Arnot-Gobas method (upper trophic) = 1.161 (BAF = 14.48)
log Kow used: 2.45 (expkow database)
Volatilization from Water:
Henry LC: 2.9E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 27.99 hours (1.166 days)
Half-Life from Model Lake : 416.1 hours (17.34 days)
Removal In Wastewater Treatment:
Total removal: 4.48 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.83 percent
Total to Air: 1.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.182 1.55 1000
Water 24.3 360 1000
Soil 75.1 720 1000
Sediment 0.39 3.24e+003 0
Persistence Time: 441 hr