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CAS Number: 92745-17-0
SMILES : CCCCCc1c(c(c(o1)CCCCCCC(=O)O)C)C
CHEM :
MOL FOR: C18 H30 O3
MOL WT : 294.44
------------------------------ 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) = 7.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 399.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 150.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.49E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 5.99E-005 (Modified Grain method)
Subcooled liquid VP: 8.49E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00113 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02215
log Kow used: 7.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.059148 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 : 7.59E-007 atm-m3/mole (7.70E-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: 7.853E-006 atm-m3/mole (7.957E-001 Pa-m3/mole)
VP: 4.49E-007 mm Hg (source: MPBPVP)
WS: 0.0222 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.23 (KowWin est)
Log Kaw used: -4.508 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.738
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0072
Biowin2 (Non-Linear Model) : 0.9740
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9120 (weeks )
Biowin4 (Primary Survey Model) : 3.8035 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3846
Biowin6 (MITI Non-Linear Model): 0.2652
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1536
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): 0.00113 Pa (8.49E-006 mm Hg)
Log Koa (Koawin est ): 11.738
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00265
Octanol/air (Koa) model: 0.134
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0874
Mackay model : 0.175
Octanol/air (Koa) model: 0.915
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 213.7457 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.600 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.131 (Junge-Pankow, Mackay avg)
0.915 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.652E+004 L/kg (MCI method)
Log Koc: 4.218 (MCI method)
Koc : 1.428E+004 L/kg (Kow method)
Log Koc: 4.155 (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) = 0.2896 days (HL = 1.948 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.250 (BCF = 177.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.770 (BAF = 588.4)
log Kow used: 7.23 (estimated)
Volatilization from Water:
Henry LC: 7.59E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1325 hours (55.22 days)
Half-Life from Model Lake : 1.46E+004 hours (608.4 days)
Removal In Wastewater Treatment:
Total removal: 93.92 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.14 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 0.114 1.2 1000
Water 22.7 360 1000
Soil 71.1 720 1000
Sediment 6.02 3.24e+003 0
Persistence Time: 491 hr