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CAS Number: 115-96-8
SMILES : O=P(OCCCL)(OCCCL)OCCCL
CHEM : Ethanol, 2-chloro-, phosphate (3:1)
MOL FOR: C6 H12 CL3 O4 P1
MOL WT : 285.49
------------------------------ 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) = 1.63
Log Kow (Exper. database match) = 1.44
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 351.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 82.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000391 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0522 (Modified Grain method)
MP (exp database): -35 deg C
BP (exp database): 330 deg C
VP (exp database): 6.13E-02 mm Hg (8.17E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 877.9
log Kow used: 1.44 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7000 mg/L ( deg C)
Exper. Ref: MUIR,DCG (1984)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5596.7 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 : 2.55E-008 atm-m3/mole (2.58E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.29E-06 atm-m3/mole (3.33E-001 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: 1.673E-007 atm-m3/mole (1.695E-002 Pa-m3/mole)
VP: 0.000391 mm Hg (source: MPBPVP)
WS: 878 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.44 (exp database)
Log Kaw used: -3.871 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.311
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5914
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2025 (months )
Biowin4 (Primary Survey Model) : 3.5994 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3173
Biowin6 (MITI Non-Linear Model): 0.0193
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4751
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): 8.17 Pa (0.0613 mm Hg)
Log Koa (Koawin est ): 5.311
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.67E-007
Octanol/air (Koa) model: 5.02E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.33E-005
Mackay model : 2.94E-005
Octanol/air (Koa) model: 4.02E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.9884 E-12 cm3/molecule-sec
Half-Life = 0.486 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.837 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.13E-005 (Junge-Pankow, Mackay avg)
4.02E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 388.3 L/kg (MCI method)
Log Koc: 2.589 (MCI method)
Koc : 66.83 L/kg (Kow method)
Log Koc: 1.825 (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 = -0.208 (BCF = 0.6197 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2023 days (HL = 0.06276 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.540 (BCF = 3.465)
Log BAF Arnot-Gobas method (upper trophic) = 0.540 (BAF = 3.465)
log Kow used: 1.44 (expkow database)
Volatilization from Water:
Henry LC: 3.29E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 302.4 hours (12.6 days)
Half-Life from Model Lake : 3441 hours (143.4 days)
Removal In Wastewater Treatment:
Total removal: 2.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 percent
Total to Air: 0.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.332 11.7 1000
Water 16.3 1.44e+003 1000
Soil 83 2.88e+003 1000
Sediment 0.387 1.3e+004 0
Persistence Time: 1.49e+003 hr