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CAS Number: 976-56-7
SMILES : O=P(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(OCC)OCC
CHEM : Phosphonic acid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]
-, diethyl ester
MOL FOR: C19 H33 O4 P1
MOL WT : 356.45
------------------------------ 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) = 4.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 423.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 84.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.5E-005 (Modified Grain method)
Subcooled liquid VP: 4.21E-007 mm Hg (25 deg C, Mod-Grain method)
: 5.61E-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): 7.512
log Kow used: 4.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 63.246 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Esters (phosphate)
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.23E-010 atm-m3/mole (1.25E-005 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: 7.055E-009 atm-m3/mole (7.149E-004 Pa-m3/mole)
VP: 1.13E-007 mm Hg (source: MPBPVP)
WS: 7.51 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.05 (KowWin est)
Log Kaw used: -8.299 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.349
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3258
Biowin2 (Non-Linear Model) : 0.0100
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0436 (months )
Biowin4 (Primary Survey Model) : 3.0663 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0860
Biowin6 (MITI Non-Linear Model): 0.0047
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5344
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): 5.61E-005 Pa (4.21E-007 mm Hg)
Log Koa (Koawin est ): 12.349
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0534
Octanol/air (Koa) model: 0.548
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.659
Mackay model : 0.81
Octanol/air (Koa) model: 0.978
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.8960 E-12 cm3/molecule-sec
Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.256 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.735 (Junge-Pankow, Mackay avg)
0.978 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5334 L/kg (MCI method)
Log Koc: 3.727 (MCI method)
Koc : 1276 L/kg (Kow method)
Log Koc: 3.106 (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 = 2.116 (BCF = 130.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4987 days (HL = 0.3172 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.083 (BCF = 121.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.083 (BAF = 121.1)
log Kow used: 4.05 (estimated)
Volatilization from Water:
Henry LC: 1.23E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.987E+006 hours (3.745E+005 days)
Half-Life from Model Lake : 9.804E+007 hours (4.085E+006 days)
Removal In Wastewater Treatment:
Total removal: 32.40 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 32.06 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 0.0017 4.51 1000
Water 8.41 1.44e+003 1000
Soil 88.3 2.88e+003 1000
Sediment 3.33 1.3e+004 0
Persistence Time: 2.92e+003 hr