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CAS Number: 1641-17-4
SMILES : COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1
CHEM :
MOL FOR: C15 H14 O3
MOL WT : 242.28
------------------------------ 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) = 4.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 375.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 140.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.36E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 7.14E-005 (Modified Grain method)
Subcooled liquid VP: 7.92E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00106 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 33.03
log Kow used: 4.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 726.76 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.66E-008 atm-m3/mole (1.68E-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: 5.173E-009 atm-m3/mole (5.242E-004 Pa-m3/mole)
VP: 5.36E-007 mm Hg (source: MPBPVP)
WS: 33 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.07 (KowWin est)
Log Kaw used: -6.168 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.238
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9414
Biowin2 (Non-Linear Model) : 0.9453
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5647 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5243 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4680
Biowin6 (MITI Non-Linear Model): 0.3415
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4164
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): 0.00106 Pa (7.92E-006 mm Hg)
Log Koa (Koawin est ): 10.238
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00284
Octanol/air (Koa) model: 0.00425
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0931
Mackay model : 0.185
Octanol/air (Koa) model: 0.254
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.1056 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.638 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.139 (Junge-Pankow, Mackay avg)
0.254 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1532 L/kg (MCI method)
Log Koc: 3.185 (MCI method)
Koc : 3933 L/kg (Kow method)
Log Koc: 3.595 (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 = 1.769 (BCF = 58.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2838 days (HL = 0.5202 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.272 (BCF = 187.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.273 (BAF = 187.3)
log Kow used: 4.07 (estimated)
Volatilization from Water:
Henry LC: 1.66E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.49E+004 hours (2288 days)
Half-Life from Model Lake : 5.99E+005 hours (2.496E+004 days)
Removal In Wastewater Treatment:
Total removal: 33.36 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 33.01 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 0.0397 1.28 1000
Water 16 900 1000
Soil 82.5 1.8e+003 1000
Sediment 1.38 8.1e+003 0
Persistence Time: 1.22e+003 hr