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CAS Number: 614-29-9
SMILES : OC(c(cccc1)c1)Cc(cccc2)c2
CHEM : Benzeneethanol, .alpha.-phenyl-
MOL FOR: C14 H14 O1
MOL WT : 198.27
------------------------------ 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) = 3.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 325.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.06E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00141 (Modified Grain method)
MP (exp database): 67 deg C
Subcooled liquid VP: 2.62E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00349 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 266.9
log Kow used: 3.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 105.92 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-008 atm-m3/mole (2.36E-003 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: 1.036E-008 atm-m3/mole (1.050E-003 Pa-m3/mole)
VP: 1.06E-005 mm Hg (source: MPBPVP)
WS: 267 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (KowWin est)
Log Kaw used: -6.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.221
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1227
Biowin2 (Non-Linear Model) : 0.9959
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8902 (weeks )
Biowin4 (Primary Survey Model) : 3.6324 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3002
Biowin6 (MITI Non-Linear Model): 0.2985
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3622
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): 0.00349 Pa (2.62E-005 mm Hg)
Log Koa (Koawin est ): 9.221
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000859
Octanol/air (Koa) model: 0.000408
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0301
Mackay model : 0.0643
Octanol/air (Koa) model: 0.0316
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.1115 E-12 cm3/molecule-sec
Half-Life = 0.560 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.716 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0472 (Junge-Pankow, Mackay avg)
0.0316 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1314 L/kg (MCI method)
Log Koc: 3.119 (MCI method)
Koc : 192.2 L/kg (Kow method)
Log Koc: 2.284 (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 = 1.523 (BCF = 33.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1427 days (HL = 0.07199 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.409 (BCF = 25.63)
Log BAF Arnot-Gobas method (upper trophic) = 1.409 (BAF = 25.63)
log Kow used: 3.20 (estimated)
Volatilization from Water:
Henry LC: 2.33E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.538E+004 hours (1474 days)
Half-Life from Model Lake : 3.861E+005 hours (1.609E+004 days)
Removal In Wastewater Treatment:
Total removal: 7.80 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.66 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 0.297 13.4 1000
Water 18.3 360 1000
Soil 80.6 720 1000
Sediment 0.821 3.24e+003 0
Persistence Time: 669 hr