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CAS Number: 14392-69-9
SMILES : CCCCCCCCC(=O)c1ccc(cc1)O
CHEM :
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ 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) = 4.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 348.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 110.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.54E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000738 (Modified Grain method)
Subcooled liquid VP: 3.86E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00515 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 12.16
log Kow used: 4.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 59.357 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.42E-009 atm-m3/mole (7.52E-004 Pa-m3/mole)
Group Method: 1.51E-008 atm-m3/mole (1.53E-003 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: 1.405E-007 atm-m3/mole (1.423E-002 Pa-m3/mole)
VP: 5.54E-006 mm Hg (source: MPBPVP)
WS: 12.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.63 (KowWin est)
Log Kaw used: -6.518 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.148
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8671
Biowin2 (Non-Linear Model) : 0.8787
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0135 (weeks )
Biowin4 (Primary Survey Model) : 3.7962 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5761
Biowin6 (MITI Non-Linear Model): 0.6431
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0722
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00515 Pa (3.86E-005 mm Hg)
Log Koa (Koawin est ): 11.148
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000583
Octanol/air (Koa) model: 0.0345
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0206
Mackay model : 0.0446
Octanol/air (Koa) model: 0.734
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.8312 E-12 cm3/molecule-sec
Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.997 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0326 (Junge-Pankow, Mackay avg)
0.734 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4654 L/kg (MCI method)
Log Koc: 3.668 (MCI method)
Koc : 7056 L/kg (Kow method)
Log Koc: 3.849 (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 = 0.763 (BCF = 5.797 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2811 days (HL = 0.5234 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.324 (BCF = 210.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.324 (BAF = 210.8)
log Kow used: 4.63 (estimated)
Volatilization from Water:
Henry LC: 1.51E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.936E+004 hours (2473 days)
Half-Life from Model Lake : 6.477E+005 hours (2.699E+004 days)
Removal In Wastewater Treatment:
Total removal: 62.65 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 62.08 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 0.176 5.99 1000
Water 18.1 360 1000
Soil 79.1 720 1000
Sediment 2.6 3.24e+003 0
Persistence Time: 659 hr