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CAS Number: 521-88-0
SMILES : COC1C(=O)c2ccc3c(c2OC=1c4ccccc4)cco3
CHEM :
MOL FOR: C18 H12 O4
MOL WT : 292.29
------------------------------ 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) = 3.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 433.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 175.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.49E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 4.66E-006 (Modified Grain method)
Subcooled liquid VP: 1.28E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 18.95
log Kow used: 3.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.5461 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.31E-009 atm-m3/mole (2.34E-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: 7.083E-010 atm-m3/mole (7.177E-005 Pa-m3/mole)
VP: 3.49E-008 mm Hg (source: MPBPVP)
WS: 18.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.34 (KowWin est)
Log Kaw used: -7.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.365
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5279
Biowin2 (Non-Linear Model) : 0.2735
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4860 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4761 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2314
Biowin6 (MITI Non-Linear Model): 0.0594
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3553
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): 0.000171 Pa (1.28E-006 mm Hg)
Log Koa (Koawin est ): 10.365
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0176
Octanol/air (Koa) model: 0.00569
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.388
Mackay model : 0.584
Octanol/air (Koa) model: 0.313
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 124.1260 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.034 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec
Half-Life = 0.022 Days (at 7E11 mol/cm3)
Half-Life = 31.433 Min
Fraction sorbed to airborne particulates (phi):
0.486 (Junge-Pankow, Mackay avg)
0.313 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2356 L/kg (MCI method)
Log Koc: 3.372 (MCI method)
Koc : 858 L/kg (Kow method)
Log Koc: 2.933 (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 = 1.289 (BCF = 19.44 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2071 days (HL = 0.6207 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.089 (BCF = 122.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.089 (BAF = 122.9)
log Kow used: 3.34 (estimated)
Volatilization from Water:
Henry LC: 2.31E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.333E+005 hours (1.806E+004 days)
Half-Life from Model Lake : 4.727E+006 hours (1.97E+005 days)
Removal In Wastewater Treatment:
Total removal: 9.87 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.72 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 0.0115 0.418 1000
Water 15.2 900 1000
Soil 82.7 1.8e+003 1000
Sediment 2.04 8.1e+003 0
Persistence Time: 1.28e+003 hr