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CAS Number: 3902-71-4
SMILES : O=C1C(C)=Cc2cc3c(C)coc3c(C)c2O1
CHEM : 7H-Furo 3,2-g 1 benzopyran-7-one, 2,5,9-trimethyl-
MOL FOR: C14 H12 O3
MOL WT : 228.25
------------------------------ 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) = 3.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 382.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 130.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.21E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.61E-005 (Modified Grain method)
MP (exp database): 234.5 deg C
Subcooled liquid VP: 2.18E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00291 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 21.51
log Kow used: 3.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.8243 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.29E-006 atm-m3/mole (1.31E-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: 1.689E-009 atm-m3/mole (1.712E-004 Pa-m3/mole)
VP: 1.21E-007 mm Hg (source: MPBPVP)
WS: 21.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.70 (KowWin est)
Log Kaw used: -4.278 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.978
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9224
Biowin2 (Non-Linear Model) : 0.9933
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6853 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6103 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4828
Biowin6 (MITI Non-Linear Model): 0.3285
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0796
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): 0.00291 Pa (2.18E-005 mm Hg)
Log Koa (Koawin est ): 7.978
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00103
Octanol/air (Koa) model: 2.33E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0359
Mackay model : 0.0763
Octanol/air (Koa) model: 0.00186
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 128.4992 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.999 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
Fraction sorbed to airborne particulates (phi):
0.0561 (Junge-Pankow, Mackay avg)
0.00186 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3255 L/kg (MCI method)
Log Koc: 3.513 (MCI method)
Koc : 805.5 L/kg (Kow method)
Log Koc: 2.906 (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 = 2.109 (BCF = 128.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9744 days (HL = 0.1061 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.622 (BCF = 41.9)
Log BAF Arnot-Gobas method (upper trophic) = 1.622 (BAF = 41.9)
log Kow used: 3.70 (estimated)
Volatilization from Water:
Henry LC: 1.29E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 687.2 hours (28.63 days)
Half-Life from Model Lake : 7624 hours (317.7 days)
Removal In Wastewater Treatment:
Total removal: 18.49 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 18.21 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 0.0431 1 1000
Water 17.1 900 1000
Soil 79.7 1.8e+003 1000
Sediment 3.19 8.1e+003 0
Persistence Time: 1.09e+003 hr