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CAS Number: 26741-53-7
SMILES : O(P(OCC1(COP(O2)Oc(c(cc(c3)C(C)(C)C)C(C)(C)C)c3)C2)Oc(c(cc(c4)C(C)(C)
C)C(C)(C)C)c4)C1
CHEM : 2,4,8,10-Tetraoxa-3,9-diphosphaspiro 5.5 undecane, 3,9-bis 2,4-bis(1,
1-dimethylethyl)phenoxy -
MOL FOR: C33 H50 O6 P2
MOL WT : 604.71
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) = 10.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 595.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 257.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.89E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.86E-011 (Modified Grain method)
Subcooled liquid VP: 9.87E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.32E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.414e-008
log Kow used: 10.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.0471e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.24E-009 atm-m3/mole (3.29E-004 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: 3.102E-006 atm-m3/mole (3.143E-001 Pa-m3/mole)
VP: 2.89E-013 mm Hg (source: MPBPVP)
WS: 7.41E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.90 (KowWin est)
Log Kaw used: -6.878 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.778
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4600
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.8022 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.2081 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.6156
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.8426
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): 1.32E-008 Pa (9.87E-011 mm Hg)
Log Koa (Koawin est ): 17.778
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 228
Octanol/air (Koa) model: 1.47E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 110.1136 E-12 cm3/molecule-sec
Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.166 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (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: 10.383 (MCI method)
Koc : 2.882E+009 L/kg (Kow method)
Log Koc: 9.460 (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 = 2.215 (BCF = 164 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.4857 days (HL = 3060 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.015 (BCF = 10.36)
Log BAF Arnot-Gobas method (upper trophic) = 4.669 (BAF = 4.664e+004)
log Kow used: 10.90 (estimated)
Volatilization from Water:
Henry LC: 3.24E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.444E+005 hours (1.852E+004 days)
Half-Life from Model Lake : 4.848E+006 hours (2.02E+005 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 0.00922 2.33 1000
Water 0.839 4.32e+003 1000
Soil 41.8 8.64e+003 1000
Sediment 57.3 3.89e+004 0
Persistence Time: 1.07e+004 hr