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: 55627-02-6
SMILES : CC(=O)OC2CC1CC2C(=C)C1(C)C
CHEM :
MOL FOR: C12 H18 O2
MOL WT : 194.28
------------------------------ 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): 231.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0528 (Modified Grain method)
VP (Pa, 25 deg C) : 7.04 (Modified Grain method)
Subcooled liquid VP: 0.0699 mm Hg (25 deg C, Mod-Grain method)
: 9.31 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 25.86
log Kow used: 3.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30.304 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.84E-004 atm-m3/mole (3.89E+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: 5.219E-004 atm-m3/mole (5.289E+001 Pa-m3/mole)
VP: 0.0528 mm Hg (source: MPBPVP)
WS: 25.9 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: -1.804 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.614
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6453
Biowin2 (Non-Linear Model) : 0.9313
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6979 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6430 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6359
Biowin6 (MITI Non-Linear Model): 0.4906
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1663
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): 9.32 Pa (0.0699 mm Hg)
Log Koa (Koawin est ): 5.614
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.22E-007
Octanol/air (Koa) model: 1.01E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.16E-005
Mackay model : 2.58E-005
Octanol/air (Koa) model: 8.07E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.9462 E-12 cm3/molecule-sec
Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.177 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
1.87E-005 (Junge-Pankow, Mackay avg)
8.07E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 449.2 L/kg (MCI method)
Log Koc: 2.652 (MCI method)
Koc : 926.7 L/kg (Kow method)
Log Koc: 2.967 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec
Kb Half-Life at pH 8: 84.020 days
Kb Half-Life at pH 7: 2.300 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.184 (BCF = 152.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1109 days (HL = 0.7746 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.345 (BCF = 221.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.345 (BAF = 221.5)
log Kow used: 3.81 (estimated)
Volatilization from Water:
Henry LC: 0.000384 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.548 hours
Half-Life from Model Lake : 155.6 hours (6.482 days)
Removal In Wastewater Treatment:
Total removal: 32.50 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 20.62 percent
Total to Air: 11.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.412 3.69 1000
Water 14.8 900 1000
Soil 84.5 1.8e+003 1000
Sediment 0.367 8.1e+003 0
Persistence Time: 713 hr