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CAS Number: 78-51-3
SMILES : O=P(OCCOCCCC)(OCCOCCCC)OCCOCCCC
CHEM : Ethanol, 2-butoxy-, phosphate (3:1)
MOL FOR: C18 H39 O7 P1
MOL WT : 398.48
------------------------------ 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) = 3.00
Log Kow (Exper. database match) = 3.75
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 433.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.23E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000165 (Modified Grain method)
MP (exp database): -70 deg C
BP (exp database): 221 @ 4 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.963
log Kow used: 3.75 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1100 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 604.16 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Esters (phosphate)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.20E-011 atm-m3/mole (1.21E-006 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: 3.285E-007 atm-m3/mole (3.329E-002 Pa-m3/mole)
VP: 1.23E-006 mm Hg (source: MPBPVP)
WS: 1.96 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.75 (exp database)
Log Kaw used: -9.309 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.059
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1550
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3413 (days-weeks )
Biowin4 (Primary Survey Model) : 4.5162 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4283
Biowin6 (MITI Non-Linear Model): 0.1587
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2107
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): 0.000164 Pa (1.23E-006 mm Hg)
Log Koa (Koawin est ): 13.059
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0183
Octanol/air (Koa) model: 2.81
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.398
Mackay model : 0.594
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 128.7102 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.997 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.496 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1265 L/kg (MCI method)
Log Koc: 3.102 (MCI method)
Koc : 677.5 L/kg (Kow method)
Log Koc: 2.831 (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 = 1.316 (BCF = 20.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8555 days (HL = 0.1395 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.734 (BCF = 54.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.734 (BAF = 54.19)
log Kow used: 3.75 (expkow database)
Volatilization from Water:
Henry LC: 1.2E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.739E+007 hours (4.058E+006 days)
Half-Life from Model Lake : 1.062E+009 hours (4.427E+007 days)
Removal In Wastewater Treatment:
Total removal: 20.08 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.84 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 0.000415 1.99 1000
Water 18.3 208 1000
Soil 81.2 416 1000
Sediment 0.54 1.87e+003 0
Persistence Time: 466 hr