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CAS Number:
SMILES : CC(CCO)CCC1C(=C)CCC2C(C)(C)CCCC12C
CHEM :
MOL FOR: C20 H36 O1
MOL WT : 292.51
------------------------------ 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) = 7.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 357.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 117.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.94E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 5.25E-005 (Modified Grain method)
Subcooled liquid VP: 3.24E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000432 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02735
log Kow used: 7.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.044209 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.00E-004 atm-m3/mole (1.02E+001 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: 5.545E-006 atm-m3/mole (5.618E-001 Pa-m3/mole)
VP: 3.94E-007 mm Hg (source: MPBPVP)
WS: 0.0273 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.27 (KowWin est)
Log Kaw used: -2.388 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.658
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3992
Biowin2 (Non-Linear Model) : 0.0301
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2885 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2483 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4228
Biowin6 (MITI Non-Linear Model): 0.1916
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7480
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): 0.000432 Pa (3.24E-006 mm Hg)
Log Koa (Koawin est ): 9.658
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00694
Octanol/air (Koa) model: 0.00112
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.201
Mackay model : 0.357
Octanol/air (Koa) model: 0.082
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.7503 E-12 cm3/molecule-sec
Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.672 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.279 (Junge-Pankow, Mackay avg)
0.082 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.486E+004 L/kg (MCI method)
Log Koc: 4.396 (MCI method)
Koc : 3.427E+004 L/kg (Kow method)
Log Koc: 4.535 (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 = 3.993 (BCF = 9847 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5255 days (HL = 33.54 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.335 (BCF = 2164)
Log BAF Arnot-Gobas method (upper trophic) = 5.774 (BAF = 5.944e+005)
log Kow used: 7.27 (estimated)
Volatilization from Water:
Henry LC: 0.0001 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.76 hours
Half-Life from Model Lake : 271.7 hours (11.32 days)
Removal In Wastewater Treatment:
Total removal: 93.93 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.15 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.133 2.92 1000
Water 13.1 900 1000
Soil 76.9 1.8e+003 1000
Sediment 9.83 8.1e+003 0
Persistence Time: 1.15e+003 hr