SMILES : CC=Cc1c(OC)cc(OC)c(OC)c1
CHEM : SWEET FLAG
CAS NUM: 084775-39-3
MOL FOR: C12 H16 O3
MOL WT : 208.26
------------------------------ 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) = 3.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 287.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00155 (Modified Grain method)
Subcooled liquid VP: 0.00374 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 101.8
log Kow used: 3.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.697 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.96E-007 atm-m3/mole
Group Method: 1.47E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.172E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.03 (KowWin est)
Log Kaw used: -4.436 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.466
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0441
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5646 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7786 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7087
Biowin6 (MITI Non-Linear Model): 0.7019
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7139
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): 0.499 Pa (0.00374 mm Hg)
Log Koa (Koawin est ): 7.466
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.02E-006
Octanol/air (Koa) model: 7.18E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000217
Mackay model : 0.000481
Octanol/air (Koa) model: 0.000574
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 251.8927 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 259.4927 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.510 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 29.678 Min (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): 0.000349 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1578
Log Koc: 3.198
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 = 1.636 (BCF = 43.22)
log Kow used: 3.03 (estimated)
Volatilization from Water:
Henry LC: 0.00147 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.079 hours
Half-Life from Model Lake : 143.3 hours (5.973 days)
Removal In Wastewater Treatment:
Total removal: 40.55 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 4.65 percent
Total to Air: 35.82 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.19 0.813 1000
Water 20 900 1000
Soil 79.3 1.8e+003 1000
Sediment 0.487 8.1e+003 0
Persistence Time: 436 hr