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CAS Number: 92691-77-5
SMILES : Cc1ccc(cc1)C(C)(CCC=C(C)C)O
CHEM : 6-methyl-2-(4-methylphenyl)hept-5-en-2-ol
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.65E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00353 (Modified Grain method)
Subcooled liquid VP: 6.75E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.214
log Kow used: 4.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30.332 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.81E-006 atm-m3/mole (1.83E-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: 8.263E-007 atm-m3/mole (8.372E-002 Pa-m3/mole)
VP: 2.65E-005 mm Hg (source: MPBPVP)
WS: 9.21 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.79 (KowWin est)
Log Kaw used: -4.131 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.921
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5143
Biowin2 (Non-Linear Model) : 0.2248
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4297 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3108 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3108
Biowin6 (MITI Non-Linear Model): 0.1618
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5119
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): 0.009 Pa (6.75E-005 mm Hg)
Log Koa (Koawin est ): 8.921
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000333
Octanol/air (Koa) model: 0.000205
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0119
Mackay model : 0.026
Octanol/air (Koa) model: 0.0161
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.5857 E-12 cm3/molecule-sec
Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.289 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0189 (Junge-Pankow, Mackay avg)
0.0161 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1405 L/kg (MCI method)
Log Koc: 3.148 (MCI method)
Koc : 1456 L/kg (Kow method)
Log Koc: 3.163 (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 v3.00):
Log BCF from regression-based method = 2.828 (BCF = 672.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6882 days (HL = 4.877 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.174 (BCF = 1492)
Log BAF Arnot-Gobas method (upper trophic) = 3.202 (BAF = 1592)
log Kow used: 4.79 (estimated)
Volatilization from Water:
Henry LC: 1.81E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 479.5 hours (19.98 days)
Half-Life from Model Lake : 5355 hours (223.1 days)
Removal In Wastewater Treatment:
Total removal: 69.97 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 69.32 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0236 0.512 1000
Water 18 900 1000
Soil 80.6 1.8e+003 1000
Sediment 1.41 8.1e+003 0
Persistence Time: 1.05e+003 hr