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CAS Number: 154862-43-8
SMILES : CC(C)(c1ccccc1)c2cc(c(cc2)OP3OCC4(CO3)COP(OC4)Oc5c(cc(cc5)C(C)(C)c6cc
ccc6)C(C)(C)c7ccccc7)C(C)(C)c8ccccc8
CHEM :
MOL FOR: C53 H58 O6 P2
MOL WT : 853.00
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 13.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 885.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.81E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 3.75E-020 (Modified Grain method)
Subcooled liquid VP: 1.44E-018 mm Hg (25 deg C, Mod-Grain method)
: 1.92E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.572e-012
log Kow used: 13.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.53e-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 : 4.44E-014 atm-m3/mole (4.49E-009 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: 4.799E-011 atm-m3/mole (4.863E-006 Pa-m3/mole)
VP: 2.81E-022 mm Hg (source: MPBPVP)
WS: 6.57E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.70 (KowWin est)
Log Kaw used: -11.741 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.441
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0658
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.3416 (recalcitrant)
Biowin4 (Primary Survey Model) : 1.8694 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.1916
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.5602
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): 1.92E-016 Pa (1.44E-018 mm Hg)
Log Koa (Koawin est ): 25.441
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.56E+010
Octanol/air (Koa) model: 6.78E+012
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 = 126.6276 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.014 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: 15.816 (MCI method)
Koc : 7.759E+011 L/kg (Kow method)
Log Koc: 11.890 (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 = 0.841 (BCF = 6.937 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.9341 days (HL = 8591 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.041 (BCF = 0.9092)
Log BAF Arnot-Gobas method (upper trophic) = 1.915 (BAF = 82.29)
log Kow used: 13.70 (estimated)
Volatilization from Water:
Henry LC: 4.44E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.851E+010 hours (1.605E+009 days)
Half-Life from Model Lake : 4.201E+011 hours (1.751E+010 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 0.0179 2.03 1000
Water 5.85 4.32e+003 1000
Soil 91.1 8.64e+003 1000
Sediment 3.01 3.89e+004 0
Persistence Time: 4.88e+003 hr