This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 2197-63-9
SMILES : O=P(OCCCCCCCCCCCCCCCC)(OCCCCCCCCCCCCCCCC)O
CHEM : 1-Hexadecanol, hydrogen phosphate
MOL FOR: C32 H67 O4 P1
MOL WT : 546.86
------------------------------ 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) = 14.08
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): 2.61E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.48E-008 (Modified Grain method)
MP (exp database): 74-75 deg C
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 v1.41):
Water Solubility at 25 deg C (mg/L): 3.407e-010
log Kow used: 14.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.4686e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.83E-006 atm-m3/mole (3.88E-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: 5.512E-001 atm-m3/mole (5.585E+004 Pa-m3/mole)
VP: 2.61E-010 mm Hg (source: MPBPVP)
WS: 3.41E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.08 (KowWin est)
Log Kaw used: -3.805 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.885
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7041
Biowin2 (Non-Linear Model) : 0.2555
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5874 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5969 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5685
Biowin6 (MITI Non-Linear Model): 0.4163
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8212
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 ): 17.885
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 29.7
Octanol/air (Koa) model: 1.88E+005
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 = 86.6131 E-12 cm3/molecule-sec
Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.482 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 3.569E+008 L/kg (MCI method)
Log Koc: 8.552 (MCI method)
Koc : 6.554E+008 L/kg (Kow method)
Log Koc: 8.817 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.6706 days (HL = 468.4 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8967)
Log BAF Arnot-Gobas method (upper trophic) = 1.219 (BAF = 16.56)
log Kow used: 14.08 (estimated)
Volatilization from Water:
Henry LC: 3.83E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 359.9 hours (14.99 days)
Half-Life from Model Lake : 4122 hours (171.7 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 0.107 2.96 1000
Water 16.7 900 1000
Soil 83.2 1.8e+003 1000
Sediment 0.0591 8.1e+003 0
Persistence Time: 1.14e+003 hr