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CAS Num: 003661-77-6
SMILES : O=C1CCCCCCCCCCCCCCCC1
CHEM :
MOL FOR: C17 H32 O1
MOL WT : 252.44
------------------------------ 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) = 6.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 352.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000114 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0152 (Modified Grain method)
Subcooled liquid VP: 0.000241 mm Hg (25 deg C, Mod-Grain method)
: 0.0321 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.06102
log Kow used: 6.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 25.983 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.15E-003 atm-m3/mole (1.17E+002 Pa-m3/mole)
Group Method: 5.73E-004 atm-m3/mole (5.81E+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: 6.206E-004 atm-m3/mole (6.288E+001 Pa-m3/mole)
VP: 0.000114 mm Hg (source: MPBPVP)
WS: 0.061 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.53 (KowWin est)
Log Kaw used: -1.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.858
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6342
Biowin2 (Non-Linear Model) : 0.2633
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6188 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4613 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3945
Biowin6 (MITI Non-Linear Model): 0.4640
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4760
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): 0.0321 Pa (0.000241 mm Hg)
Log Koa (Koawin est ): 7.858
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.34E-005
Octanol/air (Koa) model: 1.77E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00336
Mackay model : 0.00741
Octanol/air (Koa) model: 0.00141
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.6406 E-12 cm3/molecule-sec
Half-Life = 0.387 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.644 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00539 (Junge-Pankow, Mackay avg)
0.00141 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.28E+004 L/kg (MCI method)
Log Koc: 4.107 (MCI method)
Koc : 5.403E+004 L/kg (Kow method)
Log Koc: 4.733 (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 = 3.974 (BCF = 9423 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1819 days (HL = 15.2 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.495 (BCF = 3129)
Log BAF Arnot-Gobas method (upper trophic) = 4.877 (BAF = 7.536e+004)
log Kow used: 6.53 (estimated)
Volatilization from Water:
Henry LC: 0.000573 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.245 hours
Half-Life from Model Lake : 168.6 hours (7.026 days)
Removal In Wastewater Treatment:
Total removal: 93.50 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.58 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.565 9.29 1000
Water 9.92 900 1000
Soil 83.2 1.8e+003 1000
Sediment 6.31 8.1e+003 0
Persistence Time: 1.02e+003 hr