SMILES : O(c(c(OC)cc(c1)C=CC)c1)C
CHEM : Benzene, 1,2-dimethoxy-4-(1-propenyl)-
CAS NUM: 000093-16-3
MOL FOR: C11 H14 O2
MOL WT : 178.23
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 254.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00898 (Mean VP of Antoine & Grain methods)
MP (exp database): 18 deg C
BP (exp database): 270.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 169.1
log Kow used: 2.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 37.642 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.52E-005 atm-m3/mole
Group Method: 1.81E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.245E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.95 (KowWin est)
Log Kaw used: -3.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.157
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9265
Biowin2 (Non-Linear Model) : 0.9931
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6891 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7448 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6106
Biowin6 (MITI Non-Linear Model): 0.6228
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5201
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): 1.23 Pa (0.00921 mm Hg)
Log Koa (Koawin est ): 6.157
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.44E-006
Octanol/air (Koa) model: 3.52E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.82E-005
Mackay model : 0.000195
Octanol/air (Koa) model: 2.82E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 75.6832 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 83.2832 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.696 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.541 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): 0.000142 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 494
Log Koc: 2.694
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.573 (BCF = 37.45)
log Kow used: 2.95 (estimated)
Volatilization from Water:
Henry LC: 0.00181 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.549 hours
Half-Life from Model Lake : 131.5 hours (5.48 days)
Removal In Wastewater Treatment:
Total removal: 44.66 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 3.95 percent
Total to Air: 40.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.534 1.84 1000
Water 23.8 900 1000
Soil 75.2 1.8e+003 1000
Sediment 0.485 8.1e+003 0
Persistence Time: 360 hr