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CAS Number: 2305-13-7
SMILES : Oc1c(cc(cc1)CCCO)OC
CHEM : 3-(4-HYDROXY-3-METHOXYPHENYL)-1-PROPANOL
MOL FOR: C10 H14 O3
MOL WT : 182.22
------------------------------ 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) = 1.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 321.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 96.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00188 (Modified Grain method)
MP (exp database): 65 deg C
Subcooled liquid VP: 3.34E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00446 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.103e+004
log Kow used: 1.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 61431 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.36E-012 atm-m3/mole (2.39E-007 Pa-m3/mole)
Group Method: 1.44E-011 atm-m3/mole (1.46E-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: 3.065E-010 atm-m3/mole (3.106E-005 Pa-m3/mole)
VP: 1.41E-005 mm Hg (source: MPBPVP)
WS: 1.1E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.40 (KowWin est)
Log Kaw used: -10.016 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.416
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1219
Biowin2 (Non-Linear Model) : 0.9949
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8799 (weeks )
Biowin4 (Primary Survey Model) : 3.7626 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6588
Biowin6 (MITI Non-Linear Model): 0.7676
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7919
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): 0.00445 Pa (3.34E-005 mm Hg)
Log Koa (Koawin est ): 11.416
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000674
Octanol/air (Koa) model: 0.064
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0238
Mackay model : 0.0511
Octanol/air (Koa) model: 0.837
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.4781 E-12 cm3/molecule-sec
Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.886 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0374 (Junge-Pankow, Mackay avg)
0.837 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 59.84 L/kg (MCI method)
Log Koc: 1.777 (MCI method)
Koc : 32.42 L/kg (Kow method)
Log Koc: 1.511 (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 = 0.337 (BCF = 2.171 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6706 days (HL = 0.02135 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.299 (BCF = 1.989)
Log BAF Arnot-Gobas method (upper trophic) = 0.299 (BAF = 1.989)
log Kow used: 1.40 (estimated)
Volatilization from Water:
Henry LC: 1.44E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.488E+007 hours (2.287E+006 days)
Half-Life from Model Lake : 5.987E+008 hours (2.495E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 0.000274 5.77 1000
Water 21.1 360 1000
Soil 78.8 720 1000
Sediment 0.0905 3.24e+003 0
Persistence Time: 726 hr