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CAS Number: 20675-95-0
SMILES : CC=Cc1cc(c(c(c1)OC)O)OC
CHEM : 2,6-dimethoxy-4-[(E)-prop-1-enyl]phenol
MOL FOR: C11 H14 O3
MOL WT : 194.23
------------------------------ 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) = 2.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 302.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 82.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000162 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0216 (Modified Grain method)
Subcooled liquid VP: 0.000578 mm Hg (25 deg C, Mod-Grain method)
: 0.0771 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 358.8
log Kow used: 2.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1166.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.58E-009 atm-m3/mole (1.60E-004 Pa-m3/mole)
Group Method: 2.23E-007 atm-m3/mole (2.26E-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: 1.154E-007 atm-m3/mole (1.169E-002 Pa-m3/mole)
VP: 0.000162 mm Hg (source: MPBPVP)
WS: 359 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (KowWin est)
Log Kaw used: -7.190 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.670
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0347
Biowin2 (Non-Linear Model) : 0.9965
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7101 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7614 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6190
Biowin6 (MITI Non-Linear Model): 0.6006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6962
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): 0.0771 Pa (0.000578 mm Hg)
Log Koa (Koawin est ): 9.670
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.89E-005
Octanol/air (Koa) model: 0.00115
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0014
Mackay model : 0.0031
Octanol/air (Koa) model: 0.0841
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 211.8322 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 219.4322 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.606 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.585 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):
0.00225 (Junge-Pankow, Mackay avg)
0.0841 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 446.4 L/kg (MCI method)
Log Koc: 2.650 (MCI method)
Koc : 376.3 L/kg (Kow method)
Log Koc: 2.576 (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 = 1.301 (BCF = 20.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8473 days (HL = 0.1421 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.295 (BCF = 19.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.295 (BAF = 19.72)
log Kow used: 2.48 (estimated)
Volatilization from Water:
Henry LC: 2.23E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3660 hours (152.5 days)
Half-Life from Model Lake : 4.005E+004 hours (1669 days)
Removal In Wastewater Treatment:
Total removal: 3.05 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.94 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 0.0429 0.932 1000
Water 19.4 900 1000
Soil 80.1 1.8e+003 1000
Sediment 0.479 8.1e+003 0
Persistence Time: 1.03e+003 hr