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CAS Number: 7559-04-8
SMILES : O=C1C(CCC(O)(C)CCCC(C)CCCC(C)CCCC(C)C)=C(C)C(=O)C(C)=C1C
CHEM :
MOL FOR: C29 H50 O3
MOL WT : 446.72
------------------------------ 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) = 9.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 513.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.08E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 8.1E-011 (Modified Grain method)
Subcooled liquid VP: 7.16E-011 mm Hg (25 deg C, Mod-Grain method)
: 9.54E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.545e-005
log Kow used: 9.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.1925e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Quinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.86E-011 atm-m3/mole (5.93E-006 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: 2.313E-008 atm-m3/mole (2.344E-003 Pa-m3/mole)
VP: 6.08E-013 mm Hg (source: MPBPVP)
WS: 1.54E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.97 (KowWin est)
Log Kaw used: -8.621 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.591
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3646
Biowin2 (Non-Linear Model) : 0.0026
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9549 (months )
Biowin4 (Primary Survey Model) : 3.0053 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0811
Biowin6 (MITI Non-Linear Model): 0.0236
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1302
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): 9.55E-009 Pa (7.16E-011 mm Hg)
Log Koa (Koawin est ): 18.591
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 314
Octanol/air (Koa) model: 9.57E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.1244 E-12 cm3/molecule-sec
Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.208 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec
Half-Life = 0.077 Days (at 7E11 mol/cm3)
Half-Life = 1.860 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.162E+006 L/kg (MCI method)
Log Koc: 6.065 (MCI method)
Koc : 8.475E+006 L/kg (Kow method)
Log Koc: 6.928 (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 = 2.072 (BCF = 118 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3764 days (HL = 23.79 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.755 (BCF = 5.687)
Log BAF Arnot-Gobas method (upper trophic) = 3.430 (BAF = 2693)
log Kow used: 9.97 (estimated)
Volatilization from Water:
Henry LC: 5.86E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.112E+007 hours (8.799E+005 days)
Half-Life from Model Lake : 2.304E+008 hours (9.599E+006 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0338 1.31 1000
Water 13 1.44e+003 1000
Soil 84.4 2.88e+003 1000
Sediment 2.58 1.3e+004 0
Persistence Time: 1.72e+003 hr