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CAS Number: 116627-43-1
SMILES : CCCCCc1c(c(c(o1)CCCCC(=O)O)C)C
CHEM :
MOL FOR: C16 H26 O3
MOL WT : 266.38
------------------------------ 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) = 6.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 376.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 135.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.42E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000322 (Modified Grain method)
Subcooled liquid VP: 3.09E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00412 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2213
log Kow used: 6.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.63459 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.31E-007 atm-m3/mole (4.37E-002 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: 3.833E-006 atm-m3/mole (3.884E-001 Pa-m3/mole)
VP: 2.42E-006 mm Hg (source: MPBPVP)
WS: 0.221 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.24 (KowWin est)
Log Kaw used: -4.754 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.994
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0205
Biowin2 (Non-Linear Model) : 0.9824
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9740 (weeks )
Biowin4 (Primary Survey Model) : 3.8439 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3692
Biowin6 (MITI Non-Linear Model): 0.2557
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2056
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): 0.00412 Pa (3.09E-005 mm Hg)
Log Koa (Koawin est ): 10.994
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000728
Octanol/air (Koa) model: 0.0242
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0256
Mackay model : 0.055
Octanol/air (Koa) model: 0.659
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 210.9196 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.609 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0403 (Junge-Pankow, Mackay avg)
0.659 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4974 L/kg (MCI method)
Log Koc: 3.697 (MCI method)
Koc : 4048 L/kg (Kow method)
Log Koc: 3.607 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0113 days (HL = 1.026 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.498 (BCF = 315.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.538 (BAF = 344.9)
log Kow used: 6.24 (estimated)
Volatilization from Water:
Henry LC: 4.31E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2219 hours (92.45 days)
Half-Life from Model Lake : 2.434E+004 hours (1014 days)
Removal In Wastewater Treatment:
Total removal: 92.95 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.17 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 0.119 1.22 1000
Water 23.6 360 1000
Soil 72.9 720 1000
Sediment 3.33 3.24e+003 0
Persistence Time: 479 hr