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CAS Number: 14450-07-8
SMILES : O=P(OCCCCCCCCC=CCCCCCCCC)(OCCCCCCCCC=CCCCCCCCC)O
CHEM : 9-Octadecen-1-ol, hydrogen phosphate, (Z,Z)-
MOL FOR: C36 H71 O4 P1
MOL WT : 598.94
------------------------------ 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) = 15.61
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): 1.78E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.38E-008 (Modified Grain method)
Subcooled liquid VP: 7.58E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.01E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.628e-012
log Kow used: 15.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9894e-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 : 9.19E-006 atm-m3/mole (9.32E-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: 1.839E+001 atm-m3/mole (1.863E+006 Pa-m3/mole)
VP: 1.78E-010 mm Hg (source: MPBPVP)
WS: 7.63E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.61 (KowWin est)
Log Kaw used: -3.425 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.035
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6793
Biowin2 (Non-Linear Model) : 0.1408
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4723 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5218 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4384
Biowin6 (MITI Non-Linear Model): 0.1509
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5271
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): 1.01E-007 Pa (7.58E-010 mm Hg)
Log Koa (Koawin est ): 19.035
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 29.7
Octanol/air (Koa) model: 2.66E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 198.3562 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 213.5562 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.647 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.601 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.936E+009 L/kg (MCI method)
Log Koc: 9.595 (MCI method)
Koc : 4.601E+009 L/kg (Kow method)
Log Koc: 9.663 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.4040 days (HL = 2535 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = 0.248 (BAF = 1.769)
log Kow used: 15.61 (estimated)
Volatilization from Water:
Henry LC: 9.19E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 158.4 hours (6.601 days)
Half-Life from Model Lake : 1933 hours (80.56 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 0.582 1000
Water 17.6 900 1000
Soil 82.4 1.8e+003 1000
Sediment 0.0203 8.1e+003 0
Persistence Time: 1.07e+003 hr