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CAS Number: 27304-02-5
SMILES : Cc1coc2c1C(=O)C3=C(C2(=O))OC(=C(C)C)C3
CHEM :
MOL FOR: C14 H12 O4
MOL WT : 244.25
------------------------------ 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) = 3.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 372.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 139.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.75E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000366 (Modified Grain method)
Subcooled liquid VP: 3.89E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00519 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 36.25
log Kow used: 3.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 578.59 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Quinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.90E-008 atm-m3/mole (1.92E-003 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: 2.438E-008 atm-m3/mole (2.470E-003 Pa-m3/mole)
VP: 2.75E-006 mm Hg (source: MPBPVP)
WS: 36.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.33 (KowWin est)
Log Kaw used: -6.110 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.440
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3522
Biowin2 (Non-Linear Model) : 0.0145
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5309 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3726 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2927
Biowin6 (MITI Non-Linear Model): 0.0942
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9513
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): 0.00519 Pa (3.89E-005 mm Hg)
Log Koa (Koawin est ): 9.440
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000578
Octanol/air (Koa) model: 0.000676
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0205
Mackay model : 0.0442
Octanol/air (Koa) model: 0.0513
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 212.3415 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.604 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 49.196873 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 33.544 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0323 (Junge-Pankow, Mackay avg)
0.0513 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1590 L/kg (MCI method)
Log Koc: 3.201 (MCI method)
Koc : 3769 L/kg (Kow method)
Log Koc: 3.576 (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 = 1.281 (BCF = 19.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2881 days (HL = 0.5151 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.043 (BCF = 110.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.043 (BAF = 110.5)
log Kow used: 3.33 (estimated)
Volatilization from Water:
Henry LC: 1.9E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.816E+004 hours (2007 days)
Half-Life from Model Lake : 5.255E+005 hours (2.19E+004 days)
Removal In Wastewater Treatment:
Total removal: 9.71 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.55 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 0.0154 0.382 1000
Water 17.3 900 1000
Soil 81.2 1.8e+003 1000
Sediment 1.54 8.1e+003 0
Persistence Time: 1.11e+003 hr