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CAS Number: 128508-16-7
SMILES : Cc1c(cc2c(c1OC)C(=O)CC(O2)c3ccccc3)OC
CHEM :
MOL FOR: C18 H18 O4
MOL WT : 298.34
------------------------------ 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) = 3.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 414.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 158.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.57E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.09E-005 (Modified Grain method)
Subcooled liquid VP: 3.61E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000481 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.956
log Kow used: 3.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7384 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.98E-011 atm-m3/mole (8.08E-006 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: 1.244E-008 atm-m3/mole (1.260E-003 Pa-m3/mole)
VP: 1.57E-007 mm Hg (source: MPBPVP)
WS: 4.96 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.99 (KowWin est)
Log Kaw used: -8.486 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.476
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1908
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2902 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5628 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6296
Biowin6 (MITI Non-Linear Model): 0.5696
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0060
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): 0.000481 Pa (3.61E-006 mm Hg)
Log Koa (Koawin est ): 12.476
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00623
Octanol/air (Koa) model: 0.735
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.184
Mackay model : 0.333
Octanol/air (Koa) model: 0.983
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 248.8094 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.516 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.258 (Junge-Pankow, Mackay avg)
0.983 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4626 L/kg (MCI method)
Log Koc: 3.665 (MCI method)
Koc : 2751 L/kg (Kow method)
Log Koc: 3.440 (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 = 1.712 (BCF = 51.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6139 days (HL = 0.2433 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.974 (BCF = 94.16)
Log BAF Arnot-Gobas method (upper trophic) = 1.974 (BAF = 94.17)
log Kow used: 3.99 (estimated)
Volatilization from Water:
Henry LC: 7.98E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.267E+007 hours (5.28E+005 days)
Half-Life from Model Lake : 1.382E+008 hours (5.76E+006 days)
Removal In Wastewater Treatment:
Total removal: 29.61 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 29.29 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 0.000721 1.03 1000
Water 11 900 1000
Soil 86.1 1.8e+003 1000
Sediment 2.93 8.1e+003 0
Persistence Time: 1.87e+003 hr