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CAS Number: 69301-27-5
SMILES : Cc1cc(c(cc1)C(C)CCC=C(C)C)O
CHEM :
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ 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) = 5.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 316.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.27E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00836 (Modified Grain method)
Subcooled liquid VP: 0.000246 mm Hg (25 deg C, Mod-Grain method)
: 0.0328 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.45
log Kow used: 5.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.043 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.15E-006 atm-m3/mole (5.22E-001 Pa-m3/mole)
Group Method: 2.08E-006 atm-m3/mole (2.11E-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: 1.242E-005 atm-m3/mole (1.259E+000 Pa-m3/mole)
VP: 6.27E-005 mm Hg (source: MPBPVP)
WS: 1.45 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.81 (KowWin est)
Log Kaw used: -3.677 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.487
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8687
Biowin2 (Non-Linear Model) : 0.8777
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6233 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4354 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2894
Biowin6 (MITI Non-Linear Model): 0.1957
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0829
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): 0.0328 Pa (0.000246 mm Hg)
Log Koa (Koawin est ): 9.487
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.15E-005
Octanol/air (Koa) model: 0.000753
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00329
Mackay model : 0.00726
Octanol/air (Koa) model: 0.0568
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 197.2617 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.651 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):
0.00528 (Junge-Pankow, Mackay avg)
0.0568 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.597E+004 L/kg (MCI method)
Log Koc: 4.414 (MCI method)
Koc : 2.021E+004 L/kg (Kow method)
Log Koc: 4.306 (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 = 3.502 (BCF = 3179 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2768 days (HL = 1.891 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.836 (BCF = 686.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.885 (BAF = 767.3)
log Kow used: 5.81 (estimated)
Volatilization from Water:
Henry LC: 2.08E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 417.4 hours (17.39 days)
Half-Life from Model Lake : 4678 hours (194.9 days)
Removal In Wastewater Treatment:
Total removal: 91.15 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.38 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 0.0161 0.429 1000
Water 13.4 900 1000
Soil 67.3 1.8e+003 1000
Sediment 19.3 8.1e+003 0
Persistence Time: 1.28e+003 hr