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CAS Num: 000120-11-6
SMILES : O(c(c(OC)cc(c1)C=CC)c1)Cc(cccc2)c2
CHEM : Benzene, 2-methoxy-1-(phenylmethoxy)-4-(1-propenyl)-
MOL FOR: C17 H18 O2
MOL WT : 254.33
------------------------------ 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) = 4.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 356.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 109.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.37E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00182 (Modified Grain method)
Subcooled liquid VP: 9.33E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0124 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.344
log Kow used: 4.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.19727 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-006 atm-m3/mole (1.24E-001 Pa-m3/mole)
Group Method: 2.34E-005 atm-m3/mole (2.37E+000 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: 1.956E-006 atm-m3/mole (1.982E-001 Pa-m3/mole)
VP: 1.37E-005 mm Hg (source: MPBPVP)
WS: 2.34 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.66 (KowWin est)
Log Kaw used: -4.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.962
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0184
Biowin2 (Non-Linear Model) : 0.9966
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5429 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6399 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3692
Biowin6 (MITI Non-Linear Model): 0.2246
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3333
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): 0.0124 Pa (9.33E-005 mm Hg)
Log Koa (Koawin est ): 8.962
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000241
Octanol/air (Koa) model: 0.000225
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00864
Mackay model : 0.0189
Octanol/air (Koa) model: 0.0177
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.3961 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 92.9961 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.503 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.380 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]
Fraction sorbed to airborne particulates (phi):
0.0138 (Junge-Pankow, Mackay avg)
0.0177 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.275E+004 L/kg (MCI method)
Log Koc: 4.105 (MCI method)
Koc : 4116 L/kg (Kow method)
Log Koc: 3.615 (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 = 2.742 (BCF = 551.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1280 days (HL = 1.343 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.700 (BCF = 501.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.702 (BAF = 503.5)
log Kow used: 4.66 (estimated)
Volatilization from Water:
Henry LC: 2.34E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 41.53 hours (1.73 days)
Half-Life from Model Lake : 586.8 hours (24.45 days)
Removal In Wastewater Treatment:
Total removal: 64.34 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 63.34 percent
Total to Air: 0.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0778 1.72 1000
Water 14.2 900 1000
Soil 75.3 1.8e+003 1000
Sediment 10.4 8.1e+003 0
Persistence Time: 1.15e+003 hr