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CAS Num: 003658-79-5
SMILES : O(C(OCC)CCCC)CC
CHEM : Pentane, 1,1-diethoxy-
MOL FOR: C9 H20 O2
MOL WT : 160.26
------------------------------ 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) = 2.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 174.69 (Adapted Stein & Brown method)
Melting Pt (deg C): -32.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.69 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 225 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 352.3
log Kow used: 2.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1202.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.77E-004 atm-m3/mole (2.81E+001 Pa-m3/mole)
Group Method: 2.81E-004 atm-m3/mole (2.85E+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: 1.012E-003 atm-m3/mole (1.025E+002 Pa-m3/mole)
VP: 1.69 mm Hg (source: MPBPVP)
WS: 352 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.68 (KowWin est)
Log Kaw used: -1.946 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.626
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0850
Biowin2 (Non-Linear Model) : 0.0136
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1260 (weeks )
Biowin4 (Primary Survey Model) : 3.8661 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4360
Biowin6 (MITI Non-Linear Model): 0.4479
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2708
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): 205 Pa (1.54 mm Hg)
Log Koa (Koawin est ): 4.626
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.46E-008
Octanol/air (Koa) model: 1.04E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.28E-007
Mackay model : 1.17E-006
Octanol/air (Koa) model: 8.3E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.2225 E-12 cm3/molecule-sec
Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.089 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.48E-007 (Junge-Pankow, Mackay avg)
8.3E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 44.01 L/kg (MCI method)
Log Koc: 1.644 (MCI method)
Koc : 168.4 L/kg (Kow method)
Log Koc: 2.226 (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 = 1.434 (BCF = 27.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4722 days (HL = 0.3371 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.563 (BCF = 36.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.563 (BAF = 36.57)
log Kow used: 2.68 (estimated)
Volatilization from Water:
Henry LC: 0.000277 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.968 hours
Half-Life from Model Lake : 149.4 hours (6.226 days)
Removal In Wastewater Treatment:
Total removal: 14.69 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.35 percent
Total to Air: 11.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.91 10.2 1000
Water 33.1 360 1000
Soil 63.8 720 1000
Sediment 0.121 3.24e+003 0
Persistence Time: 259 hr