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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

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