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CAS Number: 34398-01-1
SMILES : OCCOCCCCCCCCCCC
CHEM :
MOL FOR: C13 H28 O2
MOL WT : 216.37
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 304.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.42E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00722 (Modified Grain method)
Subcooled liquid VP: 0.000103 mm Hg (25 deg C, Mod-Grain method)
: 0.0137 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 44.3
log Kow used: 4.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 49.516 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.12E-007 atm-m3/mole (7.21E-002 Pa-m3/mole)
Group Method: 2.34E-007 atm-m3/mole (2.37E-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: 3.483E-007 atm-m3/mole (3.529E-002 Pa-m3/mole)
VP: 5.42E-005 mm Hg (source: MPBPVP)
WS: 44.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.00 (KowWin est)
Log Kaw used: -4.536 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.536
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5643
Biowin2 (Non-Linear Model) : 0.3701
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1707 (weeks )
Biowin4 (Primary Survey Model) : 3.9244 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8245
Biowin6 (MITI Non-Linear Model): 0.9129
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6262
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0137 Pa (0.000103 mm Hg)
Log Koa (Koawin est ): 8.536
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000218
Octanol/air (Koa) model: 8.43E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00783
Mackay model : 0.0172
Octanol/air (Koa) model: 0.0067
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.4048 E-12 cm3/molecule-sec
Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.842 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0125 (Junge-Pankow, Mackay avg)
0.0067 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 188.5 L/kg (MCI method)
Log Koc: 2.275 (MCI method)
Koc : 432.1 L/kg (Kow method)
Log Koc: 2.636 (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 v3.01):
Log BCF from regression-based method = 0.935 (BCF = 8.605 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3765 days (HL = 0.4202 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.184 (BCF = 152.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.184 (BAF = 152.8)
log Kow used: 4.00 (estimated)
Volatilization from Water:
Henry LC: 2.34E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3682 hours (153.4 days)
Half-Life from Model Lake : 4.029E+004 hours (1679 days)
Removal In Wastewater Treatment:
Total removal: 30.07 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 29.74 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.624 7.68 1000
Water 25.3 360 1000
Soil 73.9 720 1000
Sediment 0.23 3.24e+003 0
Persistence Time: 482 hr