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CAS Number: 75980-60-8
SMILES : O=C(c2c(cc(cc2C)C)C)P(=O)(c3ccccc3)c1ccccc1
CHEM : Phosphine oxide, diphenyl(2,4,6-trimethylbenzoyl)-
MOL FOR: C22 H21 O2 P1
MOL WT : 348.38
------------------------------ 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) = 3.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 474.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.92E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.9E-006 (Modified Grain method)
Subcooled liquid VP: 1.23E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.64E-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): 3.125
log Kow used: 3.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 68.01 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.14E-011 atm-m3/mole (8.25E-006 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: 4.283E-009 atm-m3/mole (4.340E-004 Pa-m3/mole)
VP: 2.92E-008 mm Hg (source: MPBPVP)
WS: 3.13 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.87 (KowWin est)
Log Kaw used: -8.478 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.348
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0019
Biowin2 (Non-Linear Model) : 0.9674
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2488 (months )
Biowin4 (Primary Survey Model) : 3.1493 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1013
Biowin6 (MITI Non-Linear Model): 0.0057
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9880
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): 1.64E-005 Pa (1.23E-007 mm Hg)
Log Koa (Koawin est ): 12.348
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.183
Octanol/air (Koa) model: 0.547
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.869
Mackay model : 0.936
Octanol/air (Koa) model: 0.978
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.9319 E-12 cm3/molecule-sec
Half-Life = 0.298 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.572 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.902 (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 : 623 L/kg (MCI method)
Log Koc: 2.794 (MCI method)
Koc : 407.5 L/kg (Kow method)
Log Koc: 2.610 (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 = 2.222 (BCF = 166.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2607 days (HL = 0.5487 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.253 (BCF = 179.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.253 (BAF = 179.2)
log Kow used: 3.87 (estimated)
Volatilization from Water:
Henry LC: 8.14E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.343E+007 hours (5.594E+005 days)
Half-Life from Model Lake : 1.465E+008 hours (6.102E+006 days)
Removal In Wastewater Treatment:
Total removal: 24.50 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 24.23 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 0.00318 7.14 1000
Water 10.1 1.44e+003 1000
Soil 89.5 2.88e+003 1000
Sediment 0.391 1.3e+004 0
Persistence Time: 2.72e+003 hr