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CAS Number: 148675-93-8
SMILES : CCCCCCCCCCCCCC=CC=Cc1ccco1
CHEM :
MOL FOR: C21 H34 O1
MOL WT : 302.50
------------------------------ 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) = 9.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 370.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 100.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.71E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00103 (Modified Grain method)
Subcooled liquid VP: 4.22E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00563 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001259
log Kow used: 9.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00021148 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.63E-001 atm-m3/mole (1.66E+004 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: 2.437E-002 atm-m3/mole (2.470E+003 Pa-m3/mole)
VP: 7.71E-006 mm Hg (source: MPBPVP)
WS: 0.000126 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.34 (KowWin est)
Log Kaw used: 0.824 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.516
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7120
Biowin2 (Non-Linear Model) : 0.6357
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8290 (weeks )
Biowin4 (Primary Survey Model) : 3.6804 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4550
Biowin6 (MITI Non-Linear Model): 0.3637
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1703
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): 0.00563 Pa (4.22E-005 mm Hg)
Log Koa (Koawin est ): 8.516
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000533
Octanol/air (Koa) model: 8.05E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0189
Mackay model : 0.0409
Octanol/air (Koa) model: 0.0064
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 196.6717 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.653 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec
Half-Life = 0.018 Days (at 7E11 mol/cm3)
Half-Life = 26.120 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0299 (Junge-Pankow, Mackay avg)
0.0064 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.989E+006 L/kg (MCI method)
Log Koc: 6.299 (MCI method)
Koc : 1.276E+008 L/kg (Kow method)
Log Koc: 8.106 (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 = 2.382 (BCF = 241 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9640 days (HL = 92.04 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.839 (BCF = 69.02)
Log BAF Arnot-Gobas method (upper trophic) = 5.169 (BAF = 1.476e+005)
log Kow used: 9.34 (estimated)
Volatilization from Water:
Henry LC: 0.163 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.781 hours
Half-Life from Model Lake : 165.3 hours (6.886 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.21 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0315 0.326 1000
Water 21.4 360 1000
Soil 67.4 720 1000
Sediment 11.1 3.24e+003 0
Persistence Time: 507 hr