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CAS Num: 000097-54-1
SMILES : O(c(c(O)ccc1C=CC)c1)C
CHEM : Phenol, 2-methoxy-4-(1-propenyl)-
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.65
Log Kow (Exper. database match) = 3.04
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 270.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00381 (Modified Grain method)
VP (Pa, 25 deg C) : 0.508 (Modified Grain method)
MP (exp database): 33.5 deg C
BP (exp database): 266 deg C
VP (exp database): 1.20E-02 mm Hg (1.60E+000 Pa) at 25 deg C
Subcooled liquid VP: 0.0146 mm Hg (25 deg C, exp database VP )
: 1.94 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 165.9
log Kow used: 3.04 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2095 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.67E-008 atm-m3/mole (2.70E-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: 4.962E-006 atm-m3/mole (5.028E-001 Pa-m3/mole)
VP: 0.00381 mm Hg (source: MPBPVP)
WS: 166 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.04 (exp database)
Log Kaw used: -5.962 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.002
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9171
Biowin2 (Non-Linear Model) : 0.9788
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8346 (weeks )
Biowin4 (Primary Survey Model) : 3.7276 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5209
Biowin6 (MITI Non-Linear Model): 0.5132
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5023
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): 1.95 Pa (0.0146 mm Hg)
Log Koa (Koawin est ): 9.002
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.54E-006
Octanol/air (Koa) model: 0.000247
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.57E-005
Mackay model : 0.000123
Octanol/air (Koa) model: 0.0193
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.6088 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 92.2088 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.392 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.95E-005 (Junge-Pankow, Mackay avg)
0.0193 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 682.8 L/kg (MCI method)
Log Koc: 2.834 (MCI method)
Koc : 675.1 L/kg (Kow method)
Log Koc: 2.829 (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 = 1.673 (BCF = 47.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5066 days (HL = 0.3114 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.783 (BCF = 60.6)
Log BAF Arnot-Gobas method (upper trophic) = 1.783 (BAF = 60.6)
log Kow used: 3.04 (expkow database)
Volatilization from Water:
Henry LC: 2.74E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2739 hours (114.1 days)
Half-Life from Model Lake : 2.999E+004 hours (1250 days)
Removal In Wastewater Treatment:
Total removal: 6.06 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.92 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.17 1.73 1000
Water 24.8 360 1000
Soil 74.4 720 1000
Sediment 0.633 3.24e+003 0
Persistence Time: 467 hr