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CAS Number: 51546-63-5
SMILES : CCCC=CCC=CCCCCCCCc1cc(ccc1)O
CHEM :
MOL FOR: C21 H32 O1
MOL WT : 300.49
------------------------------ 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) = 8.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 402.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.34E-005 (Modified Grain method)
Subcooled liquid VP: 1.5E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.0002 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002527
log Kow used: 8.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0064805 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.53E-005 atm-m3/mole (2.56E+000 Pa-m3/mole)
Group Method: 6.74E-006 atm-m3/mole (6.83E-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: 1.565E-005 atm-m3/mole (1.585E+000 Pa-m3/mole)
VP: 1E-007 mm Hg (source: MPBPVP)
WS: 0.00253 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.51 (KowWin est)
Log Kaw used: -2.985 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.495
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8834
Biowin2 (Non-Linear Model) : 0.8881
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8150 (weeks )
Biowin4 (Primary Survey Model) : 3.6544 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3295
Biowin6 (MITI Non-Linear Model): 0.2132
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0442
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): 0.0002 Pa (1.5E-006 mm Hg)
Log Koa (Koawin est ): 11.495
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.015
Octanol/air (Koa) model: 0.0767
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.351
Mackay model : 0.545
Octanol/air (Koa) model: 0.86
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 208.5151 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 223.7151 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.616 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.574 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.448 (Junge-Pankow, Mackay avg)
0.86 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.402E+006 L/kg (MCI method)
Log Koc: 6.147 (MCI method)
Koc : 6.296E+005 L/kg (Kow method)
Log Koc: 5.799 (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 = 2.790 (BCF = 616.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2054 days (HL = 16.05 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.973 (BCF = 93.91)
Log BAF Arnot-Gobas method (upper trophic) = 4.427 (BAF = 2.673e+004)
log Kow used: 8.51 (estimated)
Volatilization from Water:
Henry LC: 6.74E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 152.3 hours (6.348 days)
Half-Life from Model Lake : 1807 hours (75.31 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.041 0.569 1000
Water 14.8 360 1000
Soil 53.3 720 1000
Sediment 31.9 3.24e+003 0
Persistence Time: 656 hr