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: 67952-38-9
SMILES : O(c(ccc(c1)CCC(O)C)c1)C
CHEM : Benzenepropanol, 4-methoxy-.alpha.-methyl-
MOL FOR: C11 H16 O2
MOL WT : 180.25
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 2.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 278.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000318 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0423 (Modified Grain method)
Subcooled liquid VP: 0.00052 mm Hg (25 deg C, Mod-Grain method)
: 0.0693 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1166
log Kow used: 2.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1040.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.01E-008 atm-m3/mole (3.05E-003 Pa-m3/mole)
Group Method: 2.74E-007 atm-m3/mole (2.78E-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: 6.468E-008 atm-m3/mole (6.554E-003 Pa-m3/mole)
VP: 0.000318 mm Hg (source: MPBPVP)
WS: 1.17E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.56 (KowWin est)
Log Kaw used: -5.910 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.470
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0070
Biowin2 (Non-Linear Model) : 0.9878
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8278 (weeks )
Biowin4 (Primary Survey Model) : 3.7257 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5090
Biowin6 (MITI Non-Linear Model): 0.5923
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3444
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): 0.0693 Pa (0.00052 mm Hg)
Log Koa (Koawin est ): 8.470
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.33E-005
Octanol/air (Koa) model: 7.24E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00156
Mackay model : 0.00345
Octanol/air (Koa) model: 0.00576
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.2492 E-12 cm3/molecule-sec
Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.356 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00251 (Junge-Pankow, Mackay avg)
0.00576 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 69.99 L/kg (MCI method)
Log Koc: 1.845 (MCI method)
Koc : 96.74 L/kg (Kow method)
Log Koc: 1.986 (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 v3.01):
Log BCF from regression-based method = 1.098 (BCF = 12.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5421 days (HL = 0.287 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.453 (BCF = 28.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.453 (BAF = 28.36)
log Kow used: 2.56 (estimated)
Volatilization from Water:
Henry LC: 2.74E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2870 hours (119.6 days)
Half-Life from Model Lake : 3.142E+004 hours (1309 days)
Removal In Wastewater Treatment:
Total removal: 3.29 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.17 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 0.608 6.71 1000
Water 28.4 360 1000
Soil 70.9 720 1000
Sediment 0.133 3.24e+003 0
Persistence Time: 454 hr