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CAS Number: 103-16-2
SMILES : O(c(ccc(O)c1)c1)Cc(cccc2)c2
CHEM : Phenol, 4-(phenylmethoxy)-
MOL FOR: C13 H12 O2
MOL WT : 200.24
------------------------------ 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) = 3.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 328.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 101.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.38E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00184 (Modified Grain method)
MP (exp database): 122 deg C
Subcooled liquid VP: 0.000127 mm Hg (25 deg C, Mod-Grain method)
: 0.0169 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 251.4
log Kow used: 3.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 168.61 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.68E-009 atm-m3/mole (2.71E-004 Pa-m3/mole)
Group Method: 6.89E-009 atm-m3/mole (6.99E-004 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: 1.446E-008 atm-m3/mole (1.465E-003 Pa-m3/mole)
VP: 1.38E-005 mm Hg (source: MPBPVP)
WS: 251 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.30 (KowWin est)
Log Kaw used: -6.960 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.260
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0280
Biowin2 (Non-Linear Model) : 0.9941
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7769 (weeks )
Biowin4 (Primary Survey Model) : 3.6805 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3942
Biowin6 (MITI Non-Linear Model): 0.3806
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4468
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): 0.0169 Pa (0.000127 mm Hg)
Log Koa (Koawin est ): 10.260
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000177
Octanol/air (Koa) model: 0.00447
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00636
Mackay model : 0.014
Octanol/air (Koa) model: 0.263
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.5108 E-12 cm3/molecule-sec
Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.249 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0102 (Junge-Pankow, Mackay avg)
0.263 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4489 L/kg (MCI method)
Log Koc: 3.652 (MCI method)
Koc : 940.1 L/kg (Kow method)
Log Koc: 2.973 (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 = 1.845 (BCF = 70.04 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9757 days (HL = 0.1057 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.565 (BCF = 36.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.565 (BAF = 36.72)
log Kow used: 3.30 (estimated)
Volatilization from Water:
Henry LC: 6.89E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.202E+005 hours (5010 days)
Half-Life from Model Lake : 1.312E+006 hours (5.466E+004 days)
Removal In Wastewater Treatment:
Total removal: 9.22 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.07 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 0.0983 6.5 1000
Water 16.9 360 1000
Soil 80.6 720 1000
Sediment 2.35 3.24e+003 0
Persistence Time: 719 hr