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CAS Num: 016308-92-2
SMILES : c(cc(c1C)CO)c(c1)C
CHEM : BENZENEMETHANOL, 2,4-DIMETHYL-
MOL FOR: C9 H12 O1
MOL WT : 136.20
------------------------------ 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) = 2.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 243.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0103 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.37 (Mean VP of Antoine & Grain methods)
MP (exp database): 22 deg C
BP (exp database): 232 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3939
log Kow used: 2.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3622 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.65E-007 atm-m3/mole (2.68E-002 Pa-m3/mole)
Group Method: 5.35E-008 atm-m3/mole (5.42E-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: 4.686E-007 atm-m3/mole (4.748E-002 Pa-m3/mole)
VP: 0.0103 mm Hg (source: MPBPVP)
WS: 3.94E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.17 (KowWin est)
Log Kaw used: -4.965 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.135
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9508
Biowin2 (Non-Linear Model) : 0.9660
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9085 (weeks )
Biowin4 (Primary Survey Model) : 3.6436 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5200
Biowin6 (MITI Non-Linear Model): 0.6102
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0683
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): 1.28 Pa (0.00959 mm Hg)
Log Koa (Koawin est ): 7.135
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.35E-006
Octanol/air (Koa) model: 3.35E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.47E-005
Mackay model : 0.000188
Octanol/air (Koa) model: 0.000268
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.8707 E-12 cm3/molecule-sec
Half-Life = 0.538 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.459 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000136 (Junge-Pankow, Mackay avg)
0.000268 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 56.36 L/kg (MCI method)
Log Koc: 1.751 (MCI method)
Koc : 51.75 L/kg (Kow method)
Log Koc: 1.714 (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 = 0.843 (BCF = 6.97 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0642 days (HL = 0.08625 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.004 (BCF = 10.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.004 (BAF = 10.1)
log Kow used: 2.17 (estimated)
Volatilization from Water:
Henry LC: 5.35E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.277E+004 hours (532.2 days)
Half-Life from Model Lake : 1.394E+005 hours (5810 days)
Removal In Wastewater Treatment:
Total removal: 2.44 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.34 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 0.547 12.9 1000
Water 25.3 360 1000
Soil 74.1 720 1000
Sediment 0.105 3.24e+003 0
Persistence Time: 555 hr