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CAS Number: 39464-69-2
SMILES : CCCCCCCCC=CCCCCCCCCOCCOCCOCCOCCOCCOP(=O)(O)O
CHEM : Poly(oxy-1,2-ethanediyl), -9-octadecenyl- -hydroxy-, (Z)-,phosphate
MOL FOR: C28 H57 O9 P1
MOL WT : 568.74
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 6.05
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): 6.06E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 8.07E-009 (Modified Grain method)
Subcooled liquid VP: 2.58E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.44E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.00176
log Kow used: 6.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.33598 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.40E-019 atm-m3/mole (2.43E-014 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: 2.577E-008 atm-m3/mole (2.611E-003 Pa-m3/mole)
VP: 6.06E-011 mm Hg (source: MPBPVP)
WS: 0.00176 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.05 (KowWin est)
Log Kaw used: -17.008 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.058
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.1516
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1973 (months )
Biowin4 (Primary Survey Model) : 3.2476 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2757
Biowin6 (MITI Non-Linear Model): 0.0262
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3448
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): 3.44E-008 Pa (2.58E-010 mm Hg)
Log Koa (Koawin est ): 23.058
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 87.2
Octanol/air (Koa) model: 2.81E+010
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 = 172.0739 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 179.6739 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.746 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.714 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 2.652E+004 L/kg (MCI method)
Log Koc: 4.424 (MCI method)
Koc : 8354 L/kg (Kow method)
Log Koc: 3.922 (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 v3.00):
Log BCF from regression-based method = 2.283 (BCF = 191.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1016 days (HL = 0.7914 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.432 (BCF = 270.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.448 (BAF = 280.4)
log Kow used: 6.05 (estimated)
Volatilization from Water:
Henry LC: 2.4E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.818E+015 hours (2.424E+014 days)
Half-Life from Model Lake : 6.347E+016 hours (2.644E+015 days)
Removal In Wastewater Treatment:
Total removal: 92.36 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.59 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 3.35e-009 0.875 1000
Water 6.9 1.44e+003 1000
Soil 79.9 2.88e+003 1000
Sediment 13.2 1.3e+004 0
Persistence Time: 3.29e+003 hr