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CAS Num: 003603-99-4
SMILES : O=C1CCCCCCCCCCCCC1
CHEM :
MOL FOR: C14 H26 O1
MOL WT : 210.36
------------------------------ 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) = 5.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 311.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00158 (Modified Grain method)
VP (Pa, 25 deg C) : 0.21 (Modified Grain method)
Subcooled liquid VP: 0.00201 mm Hg (25 deg C, Mod-Grain method)
: 0.267 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.866
log Kow used: 5.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 212.81 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.93E-004 atm-m3/mole (5.00E+001 Pa-m3/mole)
Group Method: 2.03E-004 atm-m3/mole (2.06E+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: 2.344E-004 atm-m3/mole (2.375E+001 Pa-m3/mole)
VP: 0.00158 mm Hg (source: MPBPVP)
WS: 1.87 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.05 (KowWin est)
Log Kaw used: -1.696 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.746
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6542
Biowin2 (Non-Linear Model) : 0.3938
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7118 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5220 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4605
Biowin6 (MITI Non-Linear Model): 0.5893
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1160
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): 0.268 Pa (0.00201 mm Hg)
Log Koa (Koawin est ): 6.746
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-005
Octanol/air (Koa) model: 1.37E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000404
Mackay model : 0.000895
Octanol/air (Koa) model: 0.000109
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.4015 E-12 cm3/molecule-sec
Half-Life = 0.457 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.485 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000649 (Junge-Pankow, Mackay avg)
0.000109 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2114 L/kg (MCI method)
Log Koc: 3.325 (MCI method)
Koc : 8204 L/kg (Kow method)
Log Koc: 3.914 (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 = 3.002 (BCF = 1005 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5482 days (HL = 3.534 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.101 (BCF = 1261)
Log BAF Arnot-Gobas method (upper trophic) = 3.129 (BAF = 1347)
log Kow used: 5.05 (estimated)
Volatilization from Water:
Henry LC: 0.000203 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.663 hours
Half-Life from Model Lake : 183.4 hours (7.641 days)
Removal In Wastewater Treatment:
Total removal: 79.82 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 77.64 percent
Total to Air: 1.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.681 11 1000
Water 12.2 900 1000
Soil 85.7 1.8e+003 1000
Sediment 1.45 8.1e+003 0
Persistence Time: 956 hr