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: 93-35-6
SMILES : Oc1ccc2C=CC(=O)Oc2c1
CHEM : 2H-1-Benzopyran-2-one, 7-hydroxy-
MOL FOR: C9 H6 O3
MOL WT : 162.15
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.03
Log Kow (Exper. database match) = 1.58
Exper. Ref: BIOBYTE (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 332.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.13E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.17E-005 (Modified Grain method)
MP (exp database): 230.5 deg C
Subcooled liquid VP: 9.92E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0132 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.138e+004
log Kow used: 1.58 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21678 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.23E-010 atm-m3/mole (7.33E-005 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: 1.149E-011 atm-m3/mole (1.164E-006 Pa-m3/mole)
VP: 6.13E-007 mm Hg (source: MPBPVP)
WS: 1.14E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.58 (exp database)
Log Kaw used: -7.529 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.109
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9603
Biowin2 (Non-Linear Model) : 0.9966
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0374 (weeks )
Biowin4 (Primary Survey Model) : 3.8824 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6747
Biowin6 (MITI Non-Linear Model): 0.7679
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6553
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): 0.0132 Pa (9.92E-005 mm Hg)
Log Koa (Koawin est ): 9.109
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000227
Octanol/air (Koa) model: 0.000316
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00813
Mackay model : 0.0178
Octanol/air (Koa) model: 0.0246
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.7347 E-12 cm3/molecule-sec
Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.935 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.013 (Junge-Pankow, Mackay avg)
0.0246 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 160.6 L/kg (MCI method)
Log Koc: 2.206 (MCI method)
Koc : 79.49 L/kg (Kow method)
Log Koc: 1.900 (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 = 0.709 (BCF = 5.123 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6339 days (HL = 0.02323 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.403 (BCF = 2.53)
Log BAF Arnot-Gobas method (upper trophic) = 0.403 (BAF = 2.53)
log Kow used: 1.58 (expkow database)
Volatilization from Water:
Henry LC: 7.23E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.031E+006 hours (4.297E+004 days)
Half-Life from Model Lake : 1.125E+007 hours (4.687E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0158 4.05 1000
Water 18.5 360 1000
Soil 81.3 720 1000
Sediment 0.15 3.24e+003 0
Persistence Time: 739 hr