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CAS Number: 161717-32-4
SMILES : CCCCC1(COP(OC1)Oc2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)CC
CHEM :
MOL FOR: C27 H47 O3 P1
MOL WT : 450.65
------------------------------ 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) = 10.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 454.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 184.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.05E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.07E-006 (Modified Grain method)
Subcooled liquid VP: 3.74E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.99E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.152e-006
log Kow used: 10.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5065e-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 : 2.18E-004 atm-m3/mole (2.21E+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: 4.144E-003 atm-m3/mole (4.198E+002 Pa-m3/mole)
VP: 8.05E-009 mm Hg (source: MPBPVP)
WS: 1.15E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.66 (KowWin est)
Log Kaw used: -2.050 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.710
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0943
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6532 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8529 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1000
Biowin6 (MITI Non-Linear Model): 0.0019
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0208
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): 4.99E-005 Pa (3.74E-007 mm Hg)
Log Koa (Koawin est ): 12.710
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0602
Octanol/air (Koa) model: 1.26
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.685
Mackay model : 0.828
Octanol/air (Koa) model: 0.99
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.3805 E-12 cm3/molecule-sec
Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.850 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.756 (Junge-Pankow, Mackay avg)
0.99 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.21E+007 L/kg (MCI method)
Log Koc: 7.964 (MCI method)
Koc : 1.784E+009 L/kg (Kow method)
Log Koc: 9.251 (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 = 2.328 (BCF = 212.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.5159 days (HL = 328 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.948 (BCF = 8.873)
Log BAF Arnot-Gobas method (upper trophic) = 4.490 (BAF = 3.09e+004)
log Kow used: 10.66 (estimated)
Volatilization from Water:
Henry LC: 0.000218 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.868 hours
Half-Life from Model Lake : 263.8 hours (10.99 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 0.0252 3.7 1000
Water 4.16 4.32e+003 1000
Soil 75.3 8.64e+003 1000
Sediment 20.5 3.89e+004 0
Persistence Time: 6.02e+003 hr