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CAS Number: 56882-00-9
SMILES : CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC(=O)O)C)C)C
CHEM :
MOL FOR: C27 H44 O2
MOL WT : 400.65
------------------------------ 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) = 11.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 488.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 178.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.34E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.79E-007 (Modified Grain method)
Subcooled liquid VP: 5.35E-008 mm Hg (25 deg C, Mod-Grain method)
: 7.13E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.908e-007
log Kow used: 11.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00012272 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 : 7.88E-004 atm-m3/mole (7.98E+001 Pa-m3/mole)
Group Method: 2.18E-006 atm-m3/mole (2.21E-001 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: 7.130E-004 atm-m3/mole (7.224E+001 Pa-m3/mole)
VP: 1.34E-009 mm Hg (source: MPBPVP)
WS: 9.91E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.57 (KowWin est)
Log Kaw used: -1.492 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.062
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6295
Biowin2 (Non-Linear Model) : 0.1153
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6784 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6553 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2289
Biowin6 (MITI Non-Linear Model): 0.0338
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4377
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): 7.13E-006 Pa (5.35E-008 mm Hg)
Log Koa (Koawin est ): 13.062
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.421
Octanol/air (Koa) model: 2.83
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.938
Mackay model : 0.971
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 447.0370 E-12 cm3/molecule-sec
Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.227 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 215.000000 E-17 cm3/molecule-sec
Half-Life = 0.005 Days (at 7E11 mol/cm3)
Half-Life = 7.676 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.955 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.31E+006 L/kg (MCI method)
Log Koc: 6.117 (MCI method)
Koc : 3.593E+006 L/kg (Kow method)
Log Koc: 6.555 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.5786 days (HL = 3790 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.470 (BCF = 2.949)
Log BAF Arnot-Gobas method (upper trophic) = 4.008 (BAF = 1.019e+004)
log Kow used: 11.57 (estimated)
Volatilization from Water:
Henry LC: 2.18E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 539.6 hours (22.48 days)
Half-Life from Model Lake : 6055 hours (252.3 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 0.00473 0.105 1000
Water 17.8 900 1000
Soil 82.1 1.8e+003 1000
Sediment 0.075 8.1e+003 0
Persistence Time: 1.06e+003 hr