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CAS Number: 23631-16-5
SMILES : O(C1C(=C)C)C1c(cc(C=CC2(=O))c3O2)c(c3)OC
CHEM : 2H-1-Benzopyran-2-one, 7-methoxy-6-[3-(1-methylethenyl)oxiranyl]-, tr
ans- (9CI)
MOL FOR: C15 H14 O4
MOL WT : 258.28
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 389.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 130.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.33E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000178 (Modified Grain method)
Subcooled liquid VP: 1.53E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00203 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 153.1
log Kow used: 2.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40.346 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-009 atm-m3/mole (1.54E-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: 2.952E-009 atm-m3/mole (2.991E-004 Pa-m3/mole)
VP: 1.33E-006 mm Hg (source: MPBPVP)
WS: 153 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.51 (KowWin est)
Log Kaw used: -7.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.717
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5833
Biowin2 (Non-Linear Model) : 0.9037
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7018 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7714 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5289
Biowin6 (MITI Non-Linear Model): 0.3224
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3571
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): 0.00204 Pa (1.53E-005 mm Hg)
Log Koa (Koawin est ): 9.717
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00147
Octanol/air (Koa) model: 0.00128
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0504
Mackay model : 0.105
Octanol/air (Koa) model: 0.0928
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.3190 E-12 cm3/molecule-sec
Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.437 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec
Half-Life = 0.347 Days (at 7E11 mol/cm3)
Half-Life = 8.335 Hrs
Fraction sorbed to airborne particulates (phi):
0.0779 (Junge-Pankow, Mackay avg)
0.0928 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 312 L/kg (MCI method)
Log Koc: 2.494 (MCI method)
Koc : 163.4 L/kg (Kow method)
Log Koc: 2.213 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 2.242E+004 L/mol-sec [cis-isomer]
Total Ka (acid-catalyzed) at 25 deg C : 5.255E+003 L/mol-sec [trans-isomer]
Ka Half-Life at pH 7: 5.153 minutes [cis-isomer]
Ka Half-Life at pH 7: 21.981 minutes [trans-isomer]
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.323 (BCF = 21.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2435 days (HL = 0.05708 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.114 (BCF = 13)
Log BAF Arnot-Gobas method (upper trophic) = 1.114 (BAF = 13)
log Kow used: 2.51 (estimated)
Volatilization from Water:
Henry LC: 1.52E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.19E+005 hours (2.579E+004 days)
Half-Life from Model Lake : 6.753E+006 hours (2.814E+005 days)
Removal In Wastewater Treatment:
Total removal: 3.12 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.02 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 0.0111 2.14 1000
Water 14.1 900 1000
Soil 85.6 1.8e+003 1000
Sediment 0.248 8.1e+003 0
Persistence Time: 1.62e+003 hr