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: 54120-64-8
SMILES : O(Cc1cc2C)C(=O)c1cc2
CHEM : 1(3H)-ISOBENZOFURANONE, 5-METHYL-
MOL FOR: C9 H8 O2
MOL WT : 148.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 287.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00237 (Modified Grain method)
VP (Pa, 25 deg C) : 0.316 (Modified Grain method)
Subcooled liquid VP: 0.00382 mm Hg (25 deg C, Mod-Grain method)
: 0.509 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6467
log Kow used: 1.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 693.39 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.40E-005 atm-m3/mole (1.42E+000 Pa-m3/mole)
Group Method: 1.14E-006 atm-m3/mole (1.16E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.144E-008 atm-m3/mole (7.239E-003 Pa-m3/mole)
VP: 0.00237 mm Hg (source: MPBPVP)
WS: 6.47E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.26 (KowWin est)
Log Kaw used: -3.242 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.502
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9059
Biowin2 (Non-Linear Model) : 0.9962
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9371 (weeks )
Biowin4 (Primary Survey Model) : 3.7944 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6255
Biowin6 (MITI Non-Linear Model): 0.7751
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3425
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): 0.509 Pa (0.00382 mm Hg)
Log Koa (Koawin est ): 4.502
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.89E-006
Octanol/air (Koa) model: 7.8E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000213
Mackay model : 0.000471
Octanol/air (Koa) model: 6.24E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.1813 E-12 cm3/molecule-sec
Half-Life = 2.064 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.772 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000342 (Junge-Pankow, Mackay avg)
6.24E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 112.3 L/kg (MCI method)
Log Koc: 2.051 (MCI method)
Koc : 36.01 L/kg (Kow method)
Log Koc: 1.556 (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 = 0.499 (BCF = 3.158 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6665 days (HL = 0.02155 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.235 (BCF = 1.717)
Log BAF Arnot-Gobas method (upper trophic) = 0.235 (BAF = 1.717)
log Kow used: 1.26 (estimated)
Volatilization from Water:
Henry LC: 1.14E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 626.4 hours (26.1 days)
Half-Life from Model Lake : 6935 hours (289 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.65 49.5 1000
Water 26.4 360 1000
Soil 70.8 720 1000
Sediment 0.166 3.24e+003 0
Persistence Time: 479 hr