This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000699-02-5
SMILES : OCCc(ccc(c1)C)c1
CHEM : Benzeneethanol, 4-methyl-
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) = 2.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 243.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00463 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.618 (Mean VP of Antoine & Grain methods)
BP (exp database): 244.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4399
log Kow used: 2.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3526.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.19E-007 atm-m3/mole (3.23E-002 Pa-m3/mole)
Group Method: 1.09E-007 atm-m3/mole (1.11E-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: 1.886E-007 atm-m3/mole (1.911E-002 Pa-m3/mole)
VP: 0.00463 mm Hg (source: MPBPVP)
WS: 4.4E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.11 (KowWin est)
Log Kaw used: -4.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.995
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) : 0.5362
Biowin6 (MITI Non-Linear Model): 0.6661
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1196
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): 0.593 Pa (0.00445 mm Hg)
Log Koa (Koawin est ): 6.995
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.06E-006
Octanol/air (Koa) model: 2.43E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000183
Mackay model : 0.000404
Octanol/air (Koa) model: 0.000194
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.6472 E-12 cm3/molecule-sec
Half-Life = 0.918 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.020 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000293 (Junge-Pankow, Mackay avg)
0.000194 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 62.74 L/kg (MCI method)
Log Koc: 1.798 (MCI method)
Koc : 47.95 L/kg (Kow method)
Log Koc: 1.681 (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 = 0.806 (BCF = 6.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7038 days (HL = 0.1978 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.067 (BCF = 11.66)
Log BAF Arnot-Gobas method (upper trophic) = 1.067 (BAF = 11.66)
log Kow used: 2.11 (estimated)
Volatilization from Water:
Henry LC: 1.09E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6270 hours (261.2 days)
Half-Life from Model Lake : 6.85E+004 hours (2854 days)
Removal In Wastewater Treatment:
Total removal: 2.37 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.26 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.959 22 1000
Water 25.4 360 1000
Soil 73.5 720 1000
Sediment 0.112 3.24e+003 0
Persistence Time: 541 hr