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CAS Number: 3305-68-8
SMILES : CCCCCCCCC=CCCCCCCCCOP(=O)(OCCCCCCCCC=CCCCCCCCC)OCCCCCCCCC=CCCCCCCCC
CHEM :
MOL FOR: C54 H105 O4 P1
MOL WT : 849.41
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 23.80
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): 2.06E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.74E-006 (Modified Grain method)
Subcooled liquid VP: 8.76E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-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): 1.647e-020
log Kow used: 23.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.4941e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Esters (phosphate)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.20E-001 atm-m3/mole (3.24E+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: 6.786E+004 atm-m3/mole (6.876E+009 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 1.65E-020 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 23.80 (KowWin est)
Log Kaw used: 1.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.683
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9824
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3708 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8948 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6019
Biowin6 (MITI Non-Linear Model): 0.2127
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8996
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): 1.17E-005 Pa (8.76E-008 mm Hg)
Log Koa (Koawin est ): 22.683
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.257
Octanol/air (Koa) model: 1.18E+010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.903
Mackay model : 0.954
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 297.3242 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 320.1242 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 25.901 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 24.057 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 42.314 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 27.504 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.928 (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: 14.318 (MCI method)
Koc : 1.559E+014 L/kg (Kow method)
Log Koc: 14.193 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 5.5154 days (HL = 3.276e+005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 23.80 (estimated)
Volatilization from Water:
Henry LC: 0.32 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.979 hours
Half-Life from Model Lake : 276.9 hours (11.54 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 0.0172 0.388 1000
Water 17.7 900 1000
Soil 82.3 1.8e+003 1000
Sediment 3.35e-010 8.1e+003 0
Persistence Time: 1.07e+003 hr