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CAS Number: 78-33-1
SMILES : O=P(Oc(ccc(c1)C(C)(C)C)c1)(Oc(ccc(c2)C(C)(C)C)c2)Oc(ccc(c3)C(C)(C)C)c
3
CHEM : Phenol, 4-(1,1-dimethylethyl)-, phosphate (3:1)
MOL FOR: C30 H39 O4 P1
MOL WT : 494.62
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 10.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.06E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.74E-006 (Modified Grain method)
Subcooled liquid VP: 8.76E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.616e-007
log Kow used: 10.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.1166e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Esters (phosphate)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.85E-007 atm-m3/mole (6.94E-002 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: 1.394E-002 atm-m3/mole (1.413E+003 Pa-m3/mole)
VP: 2.06E-008 mm Hg (source: MPBPVP)
WS: 9.62E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.43 (KowWin est)
Log Kaw used: -4.553 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.983
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2742
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6235 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1392 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2995
Biowin6 (MITI Non-Linear Model): 0.0004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5009
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): 1.17E-005 Pa (8.76E-008 mm Hg)
Log Koa (Koawin est ): 14.983
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.257
Octanol/air (Koa) model: 236
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.903
Mackay model : 0.954
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.5126 E-12 cm3/molecule-sec
Half-Life = 0.737 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.844 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.928 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.477E+006 L/kg (MCI method)
Log Koc: 6.541 (MCI method)
Koc : 2.937E+006 L/kg (Kow method)
Log Koc: 6.468 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Phosphorus esters hydrolysis rates available (see Full Output)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.619 (BCF = 41.58 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.0208 days (HL = 1049 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.367 (BCF = 23.29)
Log BAF Arnot-Gobas method (upper trophic) = 5.017 (BAF = 1.04e+005)
log Kow used: 10.43 (estimated)
Volatilization from Water:
Henry LC: 6.85E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1903 hours (79.3 days)
Half-Life from Model Lake : 2.095E+004 hours (872.8 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0737 17.7 1000
Water 5.01 4.32e+003 1000
Soil 93.2 8.64e+003 1000
Sediment 1.67 3.89e+004 0
Persistence Time: 5.89e+003 hr