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CAS Number: 642-05-7
SMILES : o(cc1)c(c(O)c(OC(=O)C=2)c3C2)c1c3CC=C(C)C
CHEM : 7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE, 9-HYDROXY-4-(3-METHYL-2-BUTENYL)-
MOL FOR: C16 H14 O4
MOL WT : 270.29
------------------------------ 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) = 3.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 442.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 172.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.95E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.26E-007 (Modified Grain method)
Subcooled liquid VP: 1.33E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.77E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 30.4
log Kow used: 3.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 53.944 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.51E-010 atm-m3/mole (2.54E-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: 4.621E-011 atm-m3/mole (4.682E-006 Pa-m3/mole)
VP: 3.95E-009 mm Hg (source: MPBPVP)
WS: 30.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.93 (KowWin est)
Log Kaw used: -7.989 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.919
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9635
Biowin2 (Non-Linear Model) : 0.9913
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7236 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6579 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2961
Biowin6 (MITI Non-Linear Model): 0.1089
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3963
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): 1.77E-005 Pa (1.33E-007 mm Hg)
Log Koa (Koawin est ): 11.919
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.169
Octanol/air (Koa) model: 0.204
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.859
Mackay model : 0.931
Octanol/air (Koa) model: 0.942
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 281.6926 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.339 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.591 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.895 (Junge-Pankow, Mackay avg)
0.942 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.577E+004 L/kg (MCI method)
Log Koc: 4.198 (MCI method)
Koc : 1585 L/kg (Kow method)
Log Koc: 3.200 (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 = 2.261 (BCF = 182.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3814 days (HL = 0.04155 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.258 (BCF = 18.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.258 (BAF = 18.1)
log Kow used: 3.93 (estimated)
Volatilization from Water:
Henry LC: 2.51E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.835E+006 hours (1.598E+005 days)
Half-Life from Model Lake : 4.184E+007 hours (1.743E+006 days)
Removal In Wastewater Treatment:
Total removal: 26.97 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 26.68 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 0.00732 0.365 1000
Water 12.3 900 1000
Soil 76.4 1.8e+003 1000
Sediment 11.2 8.1e+003 0
Persistence Time: 1.51e+003 hr