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CAS Num: 007789-92-6
SMILES : CCOC(OCC)CCOCC
CHEM : 1,1,3-TRIETHOXYPROPANE
MOL FOR: C9 H20 O3
MOL WT : 176.26
------------------------------ 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) = 1.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 196.04 (Adapted Stein & Brown method)
Melting Pt (deg C): -14.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.529 (Modified Grain method)
VP (Pa, 25 deg C) : 70.5 (Modified Grain method)
MP (exp database): 53 deg C
BP (exp database): 185 deg C
Subcooled liquid VP: 0.958 mm Hg (25 deg C, Mod-Grain method)
: 128 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3507
log Kow used: 1.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24897 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.44E-006 atm-m3/mole (2.47E-001 Pa-m3/mole)
Group Method: 3.01E-007 atm-m3/mole (3.05E-002 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: 3.498E-005 atm-m3/mole (3.545E+000 Pa-m3/mole)
VP: 0.529 mm Hg (source: MPBPVP)
WS: 3.51E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.42 (KowWin est)
Log Kaw used: -4.001 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.421
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3784
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7837 (weeks )
Biowin4 (Primary Survey Model) : 3.5642 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3898
Biowin6 (MITI Non-Linear Model): 0.3147
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2103
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): 128 Pa (0.958 mm Hg)
Log Koa (Koawin est ): 5.421
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.35E-008
Octanol/air (Koa) model: 6.47E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.48E-007
Mackay model : 1.88E-006
Octanol/air (Koa) model: 5.18E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.2824 E-12 cm3/molecule-sec
Half-Life = 0.279 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.353 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.36E-006 (Junge-Pankow, Mackay avg)
5.18E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.78 L/kg (MCI method)
Log Koc: 1.033 (MCI method)
Koc : 27.46 L/kg (Kow method)
Log Koc: 1.439 (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 = 0.605 (BCF = 4.027 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9336 days (HL = 0.1165 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.493 (BCF = 3.114)
Log BAF Arnot-Gobas method (upper trophic) = 0.493 (BAF = 3.114)
log Kow used: 1.42 (estimated)
Volatilization from Water:
Henry LC: 2.44E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 319.9 hours (13.33 days)
Half-Life from Model Lake : 3601 hours (150.1 days)
Removal In Wastewater Treatment:
Total removal: 2.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.84 6.71 1000
Water 39.5 360 1000
Soil 59.6 720 1000
Sediment 0.0902 3.24e+003 0
Persistence Time: 373 hr