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CAS Number: 39516-03-5
SMILES : CC(CCc1ccccc1)O
CHEM : (2R)-4-phenylbutan-2-ol
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 2.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 244.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00658 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.878 (Mean VP of Antoine & Grain methods)
BP (exp database): 239 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1885
log Kow used: 2.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1842.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.09E-007 atm-m3/mole (5.15E-002 Pa-m3/mole)
Group Method: 3.38E-007 atm-m3/mole (3.42E-002 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: 6.900E-007 atm-m3/mole (6.991E-002 Pa-m3/mole)
VP: 0.00658 mm Hg (source: MPBPVP)
WS: 1.89E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (KowWin est)
Log Kaw used: -4.682 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.162
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0175
Biowin2 (Non-Linear Model) : 0.9875
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9743 (weeks )
Biowin4 (Primary Survey Model) : 3.6968 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4109
Biowin6 (MITI Non-Linear Model): 0.5046
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3687
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): 0.832 Pa (0.00624 mm Hg)
Log Koa (Koawin est ): 7.162
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.61E-006
Octanol/air (Koa) model: 3.56E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00013
Mackay model : 0.000288
Octanol/air (Koa) model: 0.000285
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.0659 E-12 cm3/molecule-sec
Half-Life = 0.666 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.989 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000209 (Junge-Pankow, Mackay avg)
0.000285 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 109.2 L/kg (MCI method)
Log Koc: 2.038 (MCI method)
Koc : 76.81 L/kg (Kow method)
Log Koc: 1.885 (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 = 1.045 (BCF = 11.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0025 days (HL = 0.09942 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.226 (BCF = 16.84)
Log BAF Arnot-Gobas method (upper trophic) = 1.226 (BAF = 16.84)
log Kow used: 2.48 (estimated)
Volatilization from Water:
Henry LC: 3.38E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2124 hours (88.51 days)
Half-Life from Model Lake : 2.328E+004 hours (969.9 days)
Removal In Wastewater Treatment:
Total removal: 3.06 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.94 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.14 16 1000
Water 26.2 360 1000
Soil 72.5 720 1000
Sediment 0.162 3.24e+003 0
Persistence Time: 483 hr