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CAS Num: 000078-40-0
SMILES : O=P(OCC)(OCC)OCC
CHEM : Phosphoric acid, triethyl ester
MOL FOR: C6 H15 O4 P1
MOL WT : 182.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.87
Log Kow (Exper. database match) = 0.80
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 233.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.165 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 22 (Mean VP of Antoine & Grain methods)
MP (exp database): -56.4 deg C
BP (exp database): 215.5 deg C
VP (exp database): 3.93E-01 mm Hg (5.24E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.115e+004
log Kow used: 0.80 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1525e+005 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 : 5.83E-007 atm-m3/mole (5.91E-002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.60E-08 atm-m3/mole (3.65E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.547E-006 atm-m3/mole (3.594E-001 Pa-m3/mole)
VP: 0.165 mm Hg (source: MPBPVP)
WS: 1.12E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.80 (exp database)
Log Kaw used: -5.832 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.632
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9748
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9504 (weeks )
Biowin4 (Primary Survey Model) : 4.0503 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4744
Biowin6 (MITI Non-Linear Model): 0.4364
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2023
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): 52.4 Pa (0.393 mm Hg)
Log Koa (Koawin est ): 6.632
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.73E-008
Octanol/air (Koa) model: 1.05E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.07E-006
Mackay model : 4.58E-006
Octanol/air (Koa) model: 8.41E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.9428 E-12 cm3/molecule-sec
Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.215 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.32E-006 (Junge-Pankow, Mackay avg)
8.41E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 64.15 L/kg (MCI method)
Log Koc: 1.807 (MCI method)
Koc : 29.58 L/kg (Kow method)
Log Koc: 1.471 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Phosphorus esters hydrolysis rates available (see Full Output)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5536 days (HL = 0.02795 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.146 (BCF = 1.4)
Log BAF Arnot-Gobas method (upper trophic) = 0.146 (BAF = 1.4)
log Kow used: 0.80 (expkow database)
Volatilization from Water:
Henry LC: 3.6E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.195E+004 hours (914.6 days)
Half-Life from Model Lake : 2.396E+005 hours (9983 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.281 4.64 1000
Water 25.9 360 1000
Soil 73.7 720 1000
Sediment 0.116 3.24e+003 0
Persistence Time: 522 hr