This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 3135-18-0
SMILES : Oc(c(cc1CP(=O)(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC)C(C)(C)C)c(c1)
C(C)(C)C
CHEM : Phosphonic acid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]
-, dioctadecyl ester
MOL FOR: C51 H97 O4 P1
MOL WT : 805.31
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 19.76
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): 2.95E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.93E-007 (Modified Grain method)
Subcooled liquid VP: 1.26E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.67E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.477e-016
log Kow used: 19.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.0531e-007 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 : 1.07E-006 atm-m3/mole (1.08E-001 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: 3.048E+000 atm-m3/mole (3.088E+005 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 3.48E-016 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 19.76 (KowWin est)
Log Kaw used: -4.359 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.119
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3290
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6484 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9568 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1600
Biowin6 (MITI Non-Linear Model): 0.0103
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3382
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): 1.68E-006 Pa (1.26E-008 mm Hg)
Log Koa (Koawin est ): 24.119
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.79
Octanol/air (Koa) model: 3.23E+011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.985
Mackay model : 0.993
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 110.3927 E-12 cm3/molecule-sec
Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.163 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.989 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 12.068 (MCI method)
Koc : 6.245E+011 L/kg (Kow method)
Log Koc: 11.796 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 4.0224 days (HL = 1.053e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: 19.76 (estimated)
Volatilization from Water:
Henry LC: 1.07E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1556 hours (64.82 days)
Half-Life from Model Lake : 1.721E+004 hours (717 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 0.0207 2.33 1000
Water 6.08 4.32e+003 1000
Soil 93.9 8.64e+003 1000
Sediment 2.74e-006 3.89e+004 0
Persistence Time: 4.77e+003 hr