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 Num: 080417-97-6
SMILES : CC1CCC2=C(C(=O)OC2=C1)C
CHEM : 2(4H)-Benzofuranone, 5,6-dihydro-3,6-dimethyl-
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 290.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00185 (Modified Grain method)
VP (Pa, 25 deg C) : 0.247 (Modified Grain method)
Subcooled liquid VP: 0.00325 mm Hg (25 deg C, Mod-Grain method)
: 0.433 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1718
log Kow used: 1.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 561.32 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.20E-004 atm-m3/mole (9.32E+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: 2.327E-007 atm-m3/mole (2.357E-002 Pa-m3/mole)
VP: 0.00185 mm Hg (source: MPBPVP)
WS: 1.72E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.85 (KowWin est)
Log Kaw used: -1.425 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.275
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8436
Biowin2 (Non-Linear Model) : 0.9915
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9765 (weeks )
Biowin4 (Primary Survey Model) : 3.8398 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6263
Biowin6 (MITI Non-Linear Model): 0.6553
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5747
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): 0.433 Pa (0.00325 mm Hg)
Log Koa (Koawin est ): 3.275
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.92E-006
Octanol/air (Koa) model: 4.62E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00025
Mackay model : 0.000554
Octanol/air (Koa) model: 3.7E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.0014 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.222 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec
Half-Life = 0.005 Days (at 7E11 mol/cm3)
Half-Life = 7.419 Min
Fraction sorbed to airborne particulates (phi):
0.000402 (Junge-Pankow, Mackay avg)
3.7E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 183.9 L/kg (MCI method)
Log Koc: 2.265 (MCI method)
Koc : 76.35 L/kg (Kow method)
Log Koc: 1.883 (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 v3.00):
Log BCF from regression-based method = 0.888 (BCF = 7.735 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7079 days (HL = 0.1959 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.853 (BCF = 7.127)
Log BAF Arnot-Gobas method (upper trophic) = 0.853 (BAF = 7.127)
log Kow used: 1.85 (estimated)
Volatilization from Water:
Henry LC: 0.00092 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.123 hours
Half-Life from Model Lake : 130.6 hours (5.442 days)
Removal In Wastewater Treatment:
Total removal: 29.36 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.58 percent
Total to Air: 27.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0413 0.118 1000
Water 27.6 360 1000
Soil 72.1 720 1000
Sediment 0.247 3.24e+003 0
Persistence Time: 254 hr