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CAS Number: 25346-24-1
SMILES : C=CCCCCCCCCCCCc1ccco1
CHEM :
MOL FOR: C17 H28 O1
MOL WT : 248.41
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 7.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 313.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000394 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0525 (Modified Grain method)
Subcooled liquid VP: 0.000949 mm Hg (25 deg C, Mod-Grain method)
: 0.127 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.006844
log Kow used: 7.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0051633 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.32E-001 atm-m3/mole (1.34E+004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.882E-002 atm-m3/mole (1.907E+003 Pa-m3/mole)
VP: 0.000394 mm Hg (source: MPBPVP)
WS: 0.00684 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.67 (KowWin est)
Log Kaw used: 0.732 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.938
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6840
Biowin2 (Non-Linear Model) : 0.5146
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5754 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4208 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4548
Biowin6 (MITI Non-Linear Model): 0.4927
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4673
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): 0.127 Pa (0.000949 mm Hg)
Log Koa (Koawin est ): 6.938
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.37E-005
Octanol/air (Koa) model: 2.13E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000856
Mackay model : 0.00189
Octanol/air (Koa) model: 0.00017
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 141.9514 E-12 cm3/molecule-sec
Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.904 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00137 (Junge-Pankow, Mackay avg)
0.00017 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.803E+005 L/kg (MCI method)
Log Koc: 5.256 (MCI method)
Koc : 4.533E+006 L/kg (Kow method)
Log Koc: 6.656 (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 = 3.201 (BCF = 1588 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0043 days (HL = 10.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.565 (BCF = 367)
Log BAF Arnot-Gobas method (upper trophic) = 4.490 (BAF = 3.089e+004)
log Kow used: 7.67 (estimated)
Volatilization from Water:
Henry LC: 0.132 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.615 hours
Half-Life from Model Lake : 149.8 hours (6.241 days)
Removal In Wastewater Treatment:
Total removal: 94.29 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 91.56 percent
Total to Air: 1.99 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.104 1.68 1000
Water 10.6 900 1000
Soil 57.7 1.8e+003 1000
Sediment 31.6 8.1e+003 0
Persistence Time: 1.13e+003 hr