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CAS Number: 69617-84-1
SMILES : OC(CCc(ccc(O)c1)c1)C
CHEM : Benzenepropanol, 4-hydroxy-a-methyl-
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ 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) = 2.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 293.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.55E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00873 (Modified Grain method)
Subcooled liquid VP: 0.000201 mm Hg (25 deg C, Mod-Grain method)
: 0.0268 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.559e+004
log Kow used: 2.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57955 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.29E-011 atm-m3/mole (5.36E-006 Pa-m3/mole)
Group Method: 4.15E-011 atm-m3/mole (4.21E-006 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: 9.189E-010 atm-m3/mole (9.311E-005 Pa-m3/mole)
VP: 6.55E-005 mm Hg (source: MPBPVP)
WS: 1.56E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.00 (KowWin est)
Log Kaw used: -8.665 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.665
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9976
Biowin2 (Non-Linear Model) : 0.9627
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9733 (weeks )
Biowin4 (Primary Survey Model) : 3.7085 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4193
Biowin6 (MITI Non-Linear Model): 0.4812
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3266
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): 0.0268 Pa (0.000201 mm Hg)
Log Koa (Koawin est ): 10.665
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000112
Octanol/air (Koa) model: 0.0114
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00403
Mackay model : 0.00888
Octanol/air (Koa) model: 0.476
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.9640 E-12 cm3/molecule-sec
Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.470 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00645 (Junge-Pankow, Mackay avg)
0.476 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 140.3 L/kg (MCI method)
Log Koc: 2.147 (MCI method)
Koc : 61.2 L/kg (Kow method)
Log Koc: 1.787 (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 = 0.728 (BCF = 5.343 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3270 days (HL = 0.04709 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.781 (BCF = 6.038)
Log BAF Arnot-Gobas method (upper trophic) = 0.781 (BAF = 6.038)
log Kow used: 2.00 (estimated)
Volatilization from Water:
Henry LC: 4.15E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.819E+007 hours (7.579E+005 days)
Half-Life from Model Lake : 1.984E+008 hours (8.268E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.25 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.15 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 0.000752 4.94 1000
Water 18.5 360 1000
Soil 81.4 720 1000
Sediment 0.136 3.24e+003 0
Persistence Time: 754 hr