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CAS Number: 65140-91-2
SMILES : CCOP(O[Ca]OP(=O)(OCC)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(=O)Cc1cc(C(C)(
C)C)c(O)c(C(C)(C)C)c1
CHEM : Phosphonic acid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]
-, monoethyl ester, calcium salt (2:1)
MOL FOR: C34 H56 O8 P2 Ca1
MOL WT : 694.85
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) = 4.99
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): 5.25E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 6.99E-008 (Modified Grain method)
Subcooled liquid VP: 2.23E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.98E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00789
log Kow used: 4.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13045 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
SHOULD NOT BE PROFILED
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 6.084E-008 atm-m3/mole (6.164E-003 Pa-m3/mole)
VP: 5.25E-010 mm Hg (source: MPBPVP)
WS: 0.00789 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0874
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9279 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.3109 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.9300
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7978
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): 2.97E-007 Pa (2.23E-009 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 10.1
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 75.1634 E-12 cm3/molecule-sec
Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.708 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.49E+008 L/kg (MCI method)
Log Koc: 8.543 (MCI method)
Koc : 6204 L/kg (Kow method)
Log Koc: 3.793 (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 = 2.738 (BCF = 547.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9072 days (HL = 0.1238 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.719 (BCF = 52.4)
Log BAF Arnot-Gobas method (upper trophic) = 1.719 (BAF = 52.4)
log Kow used: 4.99 (estimated)
Volatilization from Water:
Henry LC: 6.08E-008 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 2.537E+004 hours (1057 days)
Half-Life from Model Lake : 2.77E+005 hours (1.154E+004 days)
Removal In Wastewater Treatment:
Total removal: 77.38 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 76.71 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 0.0122 3.42 1000
Water 0.677 4.32e+003 1000
Soil 40.9 8.64e+003 1000
Sediment 58.4 3.89e+004 0
Persistence Time: 1.13e+004 hr