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CAS Number: 60347-67-3
SMILES : COc1cc(cc(c1)O)CCc2ccccc2O
CHEM :
MOL FOR: C15 H16 O3
MOL WT : 244.29
------------------------------ 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) = 3.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 387.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 149.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.49E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 7.32E-006 (Modified Grain method)
Subcooled liquid VP: 1.01E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000134 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 48.9
log Kow used: 3.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 102.96 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.08E-013 atm-m3/mole (4.14E-008 Pa-m3/mole)
Group Method: 2.28E-012 atm-m3/mole (2.31E-007 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.609E-010 atm-m3/mole (3.657E-005 Pa-m3/mole)
VP: 5.49E-008 mm Hg (source: MPBPVP)
WS: 48.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.86 (KowWin est)
Log Kaw used: -10.778 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.638
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1041
Biowin2 (Non-Linear Model) : 0.9915
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5643 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5147 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2556
Biowin6 (MITI Non-Linear Model): 0.1658
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1844
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): 0.000135 Pa (1.01E-006 mm Hg)
Log Koa (Koawin est ): 14.638
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0223
Octanol/air (Koa) model: 107
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.446
Mackay model : 0.641
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 203.4072 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.631 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.543 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.801E+004 L/kg (MCI method)
Log Koc: 4.255 (MCI method)
Koc : 2817 L/kg (Kow method)
Log Koc: 3.450 (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 = 2.214 (BCF = 163.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0547 days (HL = 0.08816 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.560 (BCF = 36.31)
Log BAF Arnot-Gobas method (upper trophic) = 1.560 (BAF = 36.31)
log Kow used: 3.86 (estimated)
Volatilization from Water:
Henry LC: 2.28E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.014E+008 hours (1.672E+007 days)
Half-Life from Model Lake : 4.378E+009 hours (1.824E+008 days)
Removal In Wastewater Treatment:
Total removal: 24.11 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.83 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 3e-005 1.26 1000
Water 9.59 900 1000
Soil 80.5 1.8e+003 1000
Sediment 9.96 8.1e+003 0
Persistence Time: 2.04e+003 hr