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CAS Num: 000091-01-0
SMILES : OC(c(cccc1)c1)c(cccc2)c2
CHEM : Benzenemethanol, .alpha.-phenyl-
MOL FOR: C13 H12 O1
MOL WT : 184.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.71
Log Kow (Exper. database match) = 2.67
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 311.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.91E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00788 (Modified Grain method)
MP (exp database): 69 deg C
BP (exp database): 298 deg C
VP (exp database): 2.73E-05 mm Hg (3.64E-003 Pa) at 20 deg C
Subcooled liquid VP: 7.44E-005 mm Hg (20 deg C, exp database VP )
: 0.00991 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 891.1
log Kow used: 2.67 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 520 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 338.94 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.76E-008 atm-m3/mole (1.78E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.32E-08 atm-m3/mole (1.34E-003 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: 1.608E-008 atm-m3/mole (1.629E-003 Pa-m3/mole)
VP: 5.91E-005 mm Hg (source: MPBPVP)
WS: 891 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.67 (exp database)
Log Kaw used: -6.268 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.938
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0747
Biowin2 (Non-Linear Model) : 0.9940
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9960 (weeks )
Biowin4 (Primary Survey Model) : 3.7212 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3976
Biowin6 (MITI Non-Linear Model): 0.4194
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4840
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): 0.00992 Pa (7.44E-005 mm Hg)
Log Koa (Koawin est ): 8.938
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000302
Octanol/air (Koa) model: 0.000213
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0108
Mackay model : 0.0236
Octanol/air (Koa) model: 0.0167
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.1819 E-12 cm3/molecule-sec
Half-Life = 0.661 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.932 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0172 (Junge-Pankow, Mackay avg)
0.0167 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 736 L/kg (MCI method)
Log Koc: 2.867 (MCI method)
Koc : 97.84 L/kg (Kow method)
Log Koc: 1.991 (Kow method)
Experimental Log Koc: 2.34 (database)
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 = 1.173 (BCF = 14.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1115 days (HL = 0.07736 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.268 (BCF = 18.54)
Log BAF Arnot-Gobas method (upper trophic) = 1.268 (BAF = 18.54)
log Kow used: 2.67 (expkow database)
Volatilization from Water:
Henry LC: 1.32E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 6.021E+004 hours (2509 days)
Half-Life from Model Lake : 6.569E+005 hours (2.737E+004 days)
Removal In Wastewater Treatment:
Total removal: 3.68 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.58 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 0.194 15.9 1000
Water 17.7 360 1000
Soil 81.7 720 1000
Sediment 0.48 3.24e+003 0
Persistence Time: 710 hr