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: 77822-41-4
SMILES : Cc1ccc(o1)C(C)(C)CC=CC(=O)C
CHEM :
MOL FOR: C13 H18 O2
MOL WT : 206.29
------------------------------ 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) = 3.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 273.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00353 (Modified Grain method)
VP (Pa, 25 deg C) : 0.471 (Modified Grain method)
Subcooled liquid VP: 0.00788 mm Hg (25 deg C, Mod-Grain method)
: 1.05 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 22.74
log Kow used: 3.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.471 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.52E-006 atm-m3/mole (8.63E-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: 4.214E-005 atm-m3/mole (4.269E+000 Pa-m3/mole)
VP: 0.00353 mm Hg (source: MPBPVP)
WS: 22.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.81 (KowWin est)
Log Kaw used: -3.458 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.268
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5269
Biowin2 (Non-Linear Model) : 0.1795
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4339 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3059 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4047
Biowin6 (MITI Non-Linear Model): 0.2488
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8124
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): 1.05 Pa (0.00788 mm Hg)
Log Koa (Koawin est ): 7.268
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.86E-006
Octanol/air (Koa) model: 4.55E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000103
Mackay model : 0.000228
Octanol/air (Koa) model: 0.000364
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 179.3210 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 186.1610 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.716 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.689 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.535625 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000166 (Junge-Pankow, Mackay avg)
0.000364 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1191 L/kg (MCI method)
Log Koc: 3.076 (MCI method)
Koc : 1691 L/kg (Kow method)
Log Koc: 3.228 (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 = 2.179 (BCF = 151.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1505 days (HL = 0.7072 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.316 (BCF = 207.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.316 (BAF = 207.2)
log Kow used: 3.81 (estimated)
Volatilization from Water:
Henry LC: 8.52E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 100.2 hours (4.174 days)
Half-Life from Model Lake : 1213 hours (50.55 days)
Removal In Wastewater Treatment:
Total removal: 22.53 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 21.90 percent
Total to Air: 0.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0635 1.33 1000
Water 17.7 900 1000
Soil 81.1 1.8e+003 1000
Sediment 1.17 8.1e+003 0
Persistence Time: 1.04e+003 hr