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CAS Num: 053405-98-4
SMILES : CCCCCCCCCCCC(OCC)OCC
CHEM :
MOL FOR: C16 H34 O2
MOL WT : 258.45
------------------------------ 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) = 6.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 299.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00294 (Modified Grain method)
VP (Pa, 25 deg C) : 0.392 (Modified Grain method)
Subcooled liquid VP: 0.00363 mm Hg (25 deg C, Mod-Grain method)
: 0.484 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.127
log Kow used: 6.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.33779 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.01E-003 atm-m3/mole (2.04E+002 Pa-m3/mole)
Group Method: 3.15E-003 atm-m3/mole (3.19E+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: 7.872E-003 atm-m3/mole (7.977E+002 Pa-m3/mole)
VP: 0.00294 mm Hg (source: MPBPVP)
WS: 0.127 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.12 (KowWin est)
Log Kaw used: -1.085 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.205
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0382
Biowin2 (Non-Linear Model) : 0.0034
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9090 (weeks )
Biowin4 (Primary Survey Model) : 3.7244 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4897
Biowin6 (MITI Non-Linear Model): 0.4907
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0888
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): 0.484 Pa (0.00363 mm Hg)
Log Koa (Koawin est ): 7.205
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.2E-006
Octanol/air (Koa) model: 3.94E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000224
Mackay model : 0.000496
Octanol/air (Koa) model: 0.000315
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.1138 E-12 cm3/molecule-sec
Half-Life = 0.305 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.655 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00036 (Junge-Pankow, Mackay avg)
0.000315 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2938 L/kg (MCI method)
Log Koc: 3.468 (MCI method)
Koc : 1.346E+004 L/kg (Kow method)
Log Koc: 4.129 (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 = 2.328 (BCF = 212.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5018 days (HL = 3.176 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.005 (BCF = 1011)
Log BAF Arnot-Gobas method (upper trophic) = 3.216 (BAF = 1644)
log Kow used: 6.12 (estimated)
Volatilization from Water:
Henry LC: 0.00201 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.109 hours
Half-Life from Model Lake : 157.8 hours (6.575 days)
Removal In Wastewater Treatment:
Total removal: 92.81 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 90.90 percent
Total to Air: 1.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.26 7.31 1000
Water 17.3 360 1000
Soil 80 720 1000
Sediment 1.51 3.24e+003 0
Persistence Time: 385 hr