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CAS Number: 90-33-5
SMILES : c1(O)cc2OC(=O)C=C(C)c2cc1
CHEM : 2H-1-Benzopyran-2-one, 7-hydroxy-4-methyl-
MOL FOR: C10 H8 O3
MOL WT : 176.17
------------------------------ 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) = 1.58
Log Kow (Exper. database match) = 1.90
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 343.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 111.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.32E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000111 (Modified Grain method)
MP (exp database): 195.5 deg C
Subcooled liquid VP: 5.17E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00689 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5210
log Kow used: 1.90 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11240 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-009 atm-m3/mole (1.15E-004 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: 3.702E-011 atm-m3/mole (3.751E-006 Pa-m3/mole)
VP: 8.32E-007 mm Hg (source: MPBPVP)
WS: 5.21E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.90 (exp database)
Log Kaw used: -7.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.235
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9537
Biowin2 (Non-Linear Model) : 0.9959
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0064 (weeks )
Biowin4 (Primary Survey Model) : 3.8622 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6272
Biowin6 (MITI Non-Linear Model): 0.6863
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6493
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): 0.00689 Pa (5.17E-005 mm Hg)
Log Koa (Koawin est ): 9.235
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000435
Octanol/air (Koa) model: 0.000422
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0155
Mackay model : 0.0336
Octanol/air (Koa) model: 0.0326
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.0057 E-12 cm3/molecule-sec
Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.037 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0246 (Junge-Pankow, Mackay avg)
0.0326 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 263 L/kg (MCI method)
Log Koc: 2.420 (MCI method)
Koc : 119.5 L/kg (Kow method)
Log Koc: 2.077 (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 = 0.921 (BCF = 8.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4253 days (HL = 0.03756 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.678 (BCF = 4.765)
Log BAF Arnot-Gobas method (upper trophic) = 0.678 (BAF = 4.765)
log Kow used: 1.90 (expkow database)
Volatilization from Water:
Henry LC: 1.13E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.877E+005 hours (2.865E+004 days)
Half-Life from Model Lake : 7.502E+006 hours (3.126E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.16 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.07 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 0.0198 1.35 1000
Water 18.6 360 1000
Soil 81.2 720 1000
Sediment 0.219 3.24e+003 0
Persistence Time: 700 hr