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CAS Number: 115-86-6
SMILES : O=P(Oc(cccc1)c1)(Oc(cccc2)c2)Oc(cccc3)c3
CHEM : Phosphoric acid, triphenyl ester
MOL FOR: C18 H15 O4 P1
MOL WT : 326.29
------------------------------ 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) = 4.70
Log Kow (Exper. database match) = 4.59
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 441.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.72E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.29E-005 (Modified Grain method)
MP (exp database): 50.5 deg C
BP (exp database): 245 @ 11 mm Hg deg C
VP (exp database): 6.28E-06 mm Hg (8.37E-004 Pa) at 25 deg C
Subcooled liquid VP: 1.12E-005 mm Hg (25 deg C, exp database VP )
: 0.0015 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.034
log Kow used: 4.59 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.9 mg/L (25 deg C)
Exper. Ref: SAEGER,VW ET AL. (1979)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.6735 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 : 3.98E-008 atm-m3/mole (4.03E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.31E-06 atm-m3/mole (3.35E-001 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: 1.960E-007 atm-m3/mole (1.986E-002 Pa-m3/mole)
VP: 4.72E-007 mm Hg (source: MPBPVP)
WS: 1.03 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.59 (exp database)
Log Kaw used: -3.869 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.459
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2904
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6979 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8570 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0194
Biowin6 (MITI Non-Linear Model): 0.0187
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5862
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): 0.00149 Pa (1.12E-005 mm Hg)
Log Koa (Koawin est ): 8.459
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00201
Octanol/air (Koa) model: 7.06E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0677
Mackay model : 0.138
Octanol/air (Koa) model: 0.00562
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.8423 E-12 cm3/molecule-sec
Half-Life = 0.987 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.838 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.103 (Junge-Pankow, Mackay avg)
0.00562 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.074E+004 L/kg (MCI method)
Log Koc: 4.031 (MCI method)
Koc : 1729 L/kg (Kow method)
Log Koc: 3.238 (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 = 1.871 (BCF = 74.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6633 days (HL = 0.2171 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.864 (BCF = 73.18)
Log BAF Arnot-Gobas method (upper trophic) = 1.864 (BAF = 73.19)
log Kow used: 4.59 (expkow database)
Volatilization from Water:
Henry LC: 3.31E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 321.4 hours (13.39 days)
Half-Life from Model Lake : 3657 hours (152.4 days)
Removal In Wastewater Treatment:
Total removal: 60.71 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 60.09 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.513 23.7 1000
Water 13.8 900 1000
Soil 77.1 1.8e+003 1000
Sediment 8.6 8.1e+003 0
Persistence Time: 1.33e+003 hr