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CAS Num: 000589-18-4
SMILES : OCc(ccc(c1)C)c1
CHEM : Benzenemethanol, 4-methyl-
MOL FOR: C8 H10 O1
MOL WT : 122.17
------------------------------ 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) = 1.62
Log Kow (Exper. database match) = 1.58
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 224.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0109 (Modified Grain method)
VP (Pa, 25 deg C) : 1.45 (Modified Grain method)
MP (exp database): 61.5 deg C
BP (exp database): 217 deg C
Subcooled liquid VP: 0.0239 mm Hg (25 deg C, Mod-Grain method)
: 3.18 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.426e+004
log Kow used: 1.58 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7710 mg/L (25 deg C)
Exper. Ref: VALVANI,SC ET AL. (1981)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10892 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.40E-007 atm-m3/mole (2.43E-002 Pa-m3/mole)
Group Method: 4.99E-008 atm-m3/mole (5.06E-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: 1.229E-007 atm-m3/mole (1.245E-002 Pa-m3/mole)
VP: 0.0109 mm Hg (source: MPBPVP)
WS: 1.43E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.58 (exp database)
Log Kaw used: -5.008 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.588
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9028
Biowin2 (Non-Linear Model) : 0.9511
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0143 (weeks )
Biowin4 (Primary Survey Model) : 3.7324 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5285
Biowin6 (MITI Non-Linear Model): 0.6606
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2080
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.19 Pa (0.0239 mm Hg)
Log Koa (Koawin est ): 6.588
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.41E-007
Octanol/air (Koa) model: 9.51E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.4E-005
Mackay model : 7.53E-005
Octanol/air (Koa) model: 7.6E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.7465 E-12 cm3/molecule-sec
Half-Life = 1.097 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.169 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.47E-005 (Junge-Pankow, Mackay avg)
7.6E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 34.42 L/kg (MCI method)
Log Koc: 1.537 (MCI method)
Koc : 24.41 L/kg (Kow method)
Log Koc: 1.388 (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 = 0.454 (BCF = 2.844 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0341 days (HL = 0.09244 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.586 (BCF = 3.854)
Log BAF Arnot-Gobas method (upper trophic) = 0.586 (BAF = 3.854)
log Kow used: 1.58 (expkow database)
Volatilization from Water:
Henry LC: 4.99E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.297E+004 hours (540.4 days)
Half-Life from Model Lake : 1.416E+005 hours (5899 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 0.668 26.3 1000
Water 26.3 360 1000
Soil 73 720 1000
Sediment 0.0858 3.24e+003 0
Persistence Time: 583 hr