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CAS Number: 26444-49-5
SMILES : O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3C
CHEM : Phosphoric acid, methylphenyl diphenyl ester
MOL FOR: C19 H17 O4 P1
MOL WT : 340.32
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.25
Log Kow (Exper. database match) = 4.51
Exper. Ref: SAEGER,VW ET AL. (1979)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 452.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.04E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.39E-005 (Modified Grain method)
VP (exp database): 4.70E-06 mm Hg (6.27E-004 Pa) at 25 deg C
Subcooled liquid VP: 1.96E-005 mm Hg (25 deg C, exp database VP )
: 0.00261 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.9973
log Kow used: 4.51 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.24 mg/L (25 deg C)
Exper. Ref: EPA
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.454 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Esters (phosphate)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.39E-008 atm-m3/mole (4.45E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 4.21E-08 atm-m3/mole (4.27E-003 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: 4.670E-008 atm-m3/mole (4.731E-003 Pa-m3/mole)
VP: 1.04E-007 mm Hg (source: MPBPVP)
WS: 0.997 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.51 (exp database)
Log Kaw used: -5.764 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.274
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2103
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5700 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7633 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0109
Biowin6 (MITI Non-Linear Model): 0.0151
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0917
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): 0.00261 Pa (1.96E-005 mm Hg)
Log Koa (Koawin est ): 10.274
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00115
Octanol/air (Koa) model: 0.00461
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0398
Mackay model : 0.0841
Octanol/air (Koa) model: 0.27
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.7946 E-12 cm3/molecule-sec
Half-Life = 0.907 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.882 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.062 (Junge-Pankow, Mackay avg)
0.27 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.758E+004 L/kg (MCI method)
Log Koc: 4.245 (MCI method)
Koc : 1561 L/kg (Kow method)
Log Koc: 3.193 (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 = 1.818 (BCF = 65.74 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2962 days (HL = 0.5056 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.329 (BCF = 213.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.329 (BAF = 213.5)
log Kow used: 4.51 (expkow database)
Volatilization from Water:
Henry LC: 4.21E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.566E+004 hours (1069 days)
Half-Life from Model Lake : 2.801E+005 hours (1.167E+004 days)
Removal In Wastewater Treatment:
Total removal: 56.56 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 56.03 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 0.251 21.8 1000
Water 11.5 900 1000
Soil 76.6 1.8e+003 1000
Sediment 11.7 8.1e+003 0
Persistence Time: 1.62e+003 hr