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CAS Number: 168254-98-6
SMILES : CCC(C)CCCC(C)CCCC(C)C(=O)O
CHEM :
MOL FOR: C15 H30 O2
MOL WT : 242.41
------------------------------ 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) = 6.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 325.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000125 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0167 (Modified Grain method)
Subcooled liquid VP: 0.000512 mm Hg (25 deg C, Mod-Grain method)
: 0.0682 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.297
log Kow used: 6.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5302 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 : 2.18E-005 atm-m3/mole (2.21E+000 Pa-m3/mole)
Group Method: 5.87E-005 atm-m3/mole (5.95E+000 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: 1.342E-004 atm-m3/mole (1.360E+001 Pa-m3/mole)
VP: 0.000125 mm Hg (source: MPBPVP)
WS: 0.297 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.25 (KowWin est)
Log Kaw used: -3.050 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.300
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7048
Biowin2 (Non-Linear Model) : 0.5522
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0281 (weeks )
Biowin4 (Primary Survey Model) : 3.8836 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3677
Biowin6 (MITI Non-Linear Model): 0.3652
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3889
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): 0.0683 Pa (0.000512 mm Hg)
Log Koa (Koawin est ): 9.300
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.39E-005
Octanol/air (Koa) model: 0.00049
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00158
Mackay model : 0.0035
Octanol/air (Koa) model: 0.0377
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.4759 E-12 cm3/molecule-sec
Half-Life = 0.579 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.947 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00254 (Junge-Pankow, Mackay avg)
0.0377 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1345 L/kg (MCI method)
Log Koc: 3.129 (MCI method)
Koc : 4100 L/kg (Kow method)
Log Koc: 3.613 (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) = 0.7187 days (HL = 5.233 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.177 (BCF = 1503)
Log BAF Arnot-Gobas method (upper trophic) = 3.671 (BAF = 4684)
log Kow used: 6.25 (estimated)
Volatilization from Water:
Henry LC: 5.87E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 17.12 hours
Half-Life from Model Lake : 317.3 hours (13.22 days)
Removal In Wastewater Treatment:
Total removal: 92.98 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.17 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.4 13.9 1000
Water 22.2 360 1000
Soil 75.5 720 1000
Sediment 0.934 3.24e+003 0
Persistence Time: 452 hr