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CAS Number: 61633-02-1
SMILES : CCCCCCCCC=CCCCCCCCCOP(=O)(O([Na]))O([Na])
CHEM :
MOL FOR: C18 H35 O4 P1 Na2
MOL WT : 392.43
------------------------------ 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) = 2.39
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): 31.18
log Kow used: 2.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.073123 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.66E-010 atm-m3/mole (2.70E-005 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: 3.411E-010 atm-m3/mole (3.457E-005 Pa-m3/mole)
VP: 2.06E-008 mm Hg (source: MPBPVP)
WS: 31.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.39 (KowWin est)
Log Kaw used: -7.964 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.354
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6901
Biowin2 (Non-Linear Model) : 0.4761
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7274 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6141 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4295
Biowin6 (MITI Non-Linear Model): 0.2659
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6816
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 ): 10.354
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.257
Octanol/air (Koa) model: 0.00555
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.903
Mackay model : 0.954
Octanol/air (Koa) model: 0.307
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.1081 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 106.7081 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.295 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.203 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):
0.928 (Junge-Pankow, Mackay avg)
0.307 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.443E+004 L/kg (MCI method)
Log Koc: 4.872 (MCI method)
Koc : 224.1 L/kg (Kow method)
Log Koc: 2.350 (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 = 3.322 (BCF = 2098 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5768 days (HL = 3.774 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.372 (BCF = 235.7)
Log BAF Arnot-Gobas method (upper trophic) = 3.444 (BAF = 2781)
log Kow used: 7.42 (estimated)
Volatilization from Water:
Henry LC: 2.66E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.36E+006 hours (1.817E+005 days)
Half-Life from Model Lake : 4.757E+007 hours (1.982E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.82 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.72 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 0.0106 1.16 1000
Water 7.57 900 1000
Soil 62.2 1.8e+003 1000
Sediment 30.2 8.1e+003 0
Persistence Time: 2.13e+003 hr