SMILES : O=C(c1c(cc(cc1O)O)O)CCc2ccc(cc2)O
CHEM : PHLORETIN
CAS NUM: 000060-82-2
MOL FOR: C15 H14 O5
MOL WT : 274.28
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 467.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.26E-011 (Modified Grain method)
MP (exp database): 263.5 dec deg C
Subcooled liquid VP: 5.16E-009 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 66.62
log Kow used: 3.51 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 123 mg/L (16 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 960.61 mg/L
Wat Sol (Exper. database match) = 123.00
Exper. Ref: BEILSTEIN
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.95E-016 atm-m3/mole
Group Method: 7.39E-023 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.826E-014 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.51 (KowWin est)
Log Kaw used: -14.098 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.608
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1417
Biowin2 (Non-Linear Model) : 0.9465
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7212 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5200 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3138
Biowin6 (MITI Non-Linear Model): 0.1709
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0987
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): 6.88E-007 Pa (5.16E-009 mm Hg)
Log Koa (Koawin est ): 17.608
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.36
Octanol/air (Koa) model: 9.95E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 205.0642 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.626 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.574E+004
Log Koc: 4.411
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.159 (BCF = 14.43)
log Kow used: 3.51 (estimated)
Volatilization from Water:
Henry LC: 1.95E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.459E+012 hours (3.108E+011 days)
Half-Life from Model Lake : 5.425E+013 hours (2.26E+012 days)
Removal In Wastewater Treatment:
Total removal: 13.26 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.08 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 2.04e-006 1.25 1000
Water 11.6 900 1000
Soil 87.6 1.8e+003 1000
Sediment 0.86 8.1e+003 0
Persistence Time: 1.84e+003 hr