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 Number: 56423-47-3
SMILES : Cc1c(cc(cc1)C(=C)C)O
CHEM : 2-methyl-5-(1-methylethenyl)phenol
MOL FOR: C10 H12 O1
MOL WT : 148.21
------------------------------ 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) = 3.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 241.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0115 (Modified Grain method)
VP (Pa, 25 deg C) : 1.53 (Modified Grain method)
Subcooled liquid VP: 0.0178 mm Hg (25 deg C, Mod-Grain method)
: 2.38 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 295.7
log Kow used: 3.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 921.31 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.97E-007 atm-m3/mole (5.04E-002 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: 7.584E-006 atm-m3/mole (7.685E-001 Pa-m3/mole)
VP: 0.0115 mm Hg (source: MPBPVP)
WS: 296 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.51 (KowWin est)
Log Kaw used: -4.692 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.202
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8475
Biowin2 (Non-Linear Model) : 0.9161
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8532 (weeks )
Biowin4 (Primary Survey Model) : 3.6051 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4144
Biowin6 (MITI Non-Linear Model): 0.3728
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0321
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): 2.37 Pa (0.0178 mm Hg)
Log Koa (Koawin est ): 8.202
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.26E-006
Octanol/air (Koa) model: 3.91E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.57E-005
Mackay model : 0.000101
Octanol/air (Koa) model: 0.00312
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.2216 E-12 cm3/molecule-sec
Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.423 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.34E-005 (Junge-Pankow, Mackay avg)
0.00312 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1467 L/kg (MCI method)
Log Koc: 3.167 (MCI method)
Koc : 1080 L/kg (Kow method)
Log Koc: 3.033 (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 = 1.983 (BCF = 96.05 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4062 days (HL = 0.3925 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.046 (BCF = 111.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.046 (BAF = 111.2)
log Kow used: 3.51 (estimated)
Volatilization from Water:
Henry LC: 4.97E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1435 hours (59.81 days)
Half-Life from Model Lake : 1.576E+004 hours (656.7 days)
Removal In Wastewater Treatment:
Total removal: 13.28 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.07 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.119 1.18 1000
Water 24.5 360 1000
Soil 74.2 720 1000
Sediment 1.21 3.24e+003 0
Persistence Time: 467 hr