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CAS Num: 000645-72-7
SMILES : OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
CHEM :
MOL FOR: C20 H42 O1
MOL WT : 298.56
------------------------------ 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) = 8.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 349.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.79E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000372 (Modified Grain method)
Subcooled liquid VP: 5.26E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000701 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.002692
log Kow used: 8.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0049869 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.29E-004 atm-m3/mole (9.42E+001 Pa-m3/mole)
Group Method: 5.11E-003 atm-m3/mole (5.18E+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: 4.071E-004 atm-m3/mole (4.125E+001 Pa-m3/mole)
VP: 2.79E-006 mm Hg (source: MPBPVP)
WS: 0.00269 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.40 (KowWin est)
Log Kaw used: -1.420 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.820
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7641
Biowin2 (Non-Linear Model) : 0.4718
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6994 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5464 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3280
Biowin6 (MITI Non-Linear Model): 0.3392
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1935
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): 0.000701 Pa (5.26E-006 mm Hg)
Log Koa (Koawin est ): 9.820
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00428
Octanol/air (Koa) model: 0.00162
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.134
Mackay model : 0.255
Octanol/air (Koa) model: 0.115
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.3190 E-12 cm3/molecule-sec
Half-Life = 0.353 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.233 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.194 (Junge-Pankow, Mackay avg)
0.115 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.949E+004 L/kg (MCI method)
Log Koc: 4.470 (MCI method)
Koc : 1.445E+005 L/kg (Kow method)
Log Koc: 5.160 (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 = 2.839 (BCF = 690.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9455 days (HL = 8.821 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.823 (BCF = 66.6)
Log BAF Arnot-Gobas method (upper trophic) = 3.851 (BAF = 7096)
log Kow used: 8.40 (estimated)
Volatilization from Water:
Henry LC: 0.000929 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.852 hours
Half-Life from Model Lake : 176 hours (7.333 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.347 8.47 1000
Water 16 900 1000
Soil 81.6 1.8e+003 1000
Sediment 2.06 8.1e+003 0
Persistence Time: 1.09e+003 hr