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CAS Number: 80-05-7
SMILES : Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1
CHEM : Phenol, 4,4 -(1-methylethylidene)bis-
MOL FOR: C15 H16 O2
MOL WT : 228.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.64
Log Kow (Exper. database match) = 3.32
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 363.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 131.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.27E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.03E-005 (Modified Grain method)
MP (exp database): 153 deg C
BP (exp database): 220 @ 4 mm Hg deg C
Subcooled liquid VP: 4.6E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000613 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 172.7
log Kow used: 3.32 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 120 mg/L (25 deg C)
Exper. Ref: DORN,PB ET AL. (1987)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 146.15 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.16E-012 atm-m3/mole (9.28E-007 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: 3.948E-010 atm-m3/mole (4.001E-005 Pa-m3/mole)
VP: 2.27E-007 mm Hg (source: MPBPVP)
WS: 173 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.32 (exp database)
Log Kaw used: -9.427 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.747
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6866
Biowin2 (Non-Linear Model) : 0.4653
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5953 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4443 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2956
Biowin6 (MITI Non-Linear Model): 0.1559
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2593
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): 0.000613 Pa (4.6E-006 mm Hg)
Log Koa (Koawin est ): 12.747
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00489
Octanol/air (Koa) model: 1.37
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.15
Mackay model : 0.281
Octanol/air (Koa) model: 0.991
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 80.5777 E-12 cm3/molecule-sec
Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.593 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.216 (Junge-Pankow, Mackay avg)
0.991 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.767E+004 L/kg (MCI method)
Log Koc: 4.576 (MCI method)
Koc : 1245 L/kg (Kow method)
Log Koc: 3.095 (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 v3.00):
Log BCF from regression-based method = 1.858 (BCF = 72.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5802 days (HL = 0.2629 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.237 (BCF = 172.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.238 (BAF = 172.8)
log Kow used: 3.32 (expkow database)
Volatilization from Water:
Henry LC: 9.16E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.657E+007 hours (4.024E+006 days)
Half-Life from Model Lake : 1.054E+009 hours (4.39E+007 days)
Removal In Wastewater Treatment:
Total removal: 9.54 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.39 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 7.59e-005 3.18 1000
Water 8.31 900 1000
Soil 74.1 1.8e+003 1000
Sediment 17.6 8.1e+003 0
Persistence Time: 2.22e+003 hr