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CAS Number: 1504-56-9
SMILES : OCC=Cc1cc(OC)c(OC)c(OC)c1
CHEM :
MOL FOR: C12 H16 O4
MOL WT : 224.26
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 1.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 339.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 102.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.88E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00025 (Modified Grain method)
Subcooled liquid VP: 1.07E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00142 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7380
log Kow used: 1.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1302.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.28E-011 atm-m3/mole (3.32E-006 Pa-m3/mole)
Group Method: 4.66E-008 atm-m3/mole (4.72E-003 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: 7.517E-011 atm-m3/mole (7.617E-006 Pa-m3/mole)
VP: 1.88E-006 mm Hg (source: MPBPVP)
WS: 7.38E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.35 (KowWin est)
Log Kaw used: -8.873 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.223
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1952
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6892 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8850 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8713
Biowin6 (MITI Non-Linear Model): 0.8592
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9523
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): 0.00143 Pa (1.07E-005 mm Hg)
Log Koa (Koawin est ): 10.223
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0021
Octanol/air (Koa) model: 0.0041
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0706
Mackay model : 0.144
Octanol/air (Koa) model: 0.247
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 255.1658 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 262.7658 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.503 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 29.308 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):
0.107 (Junge-Pankow, Mackay avg)
0.247 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 93.23 L/kg (MCI method)
Log Koc: 1.970 (MCI method)
Koc : 23.56 L/kg (Kow method)
Log Koc: 1.372 (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 v3.01):
Log BCF from regression-based method = 0.305 (BCF = 2.016 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9036 days (HL = 0.1249 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.452 (BCF = 2.832)
Log BAF Arnot-Gobas method (upper trophic) = 0.452 (BAF = 2.832)
log Kow used: 1.35 (estimated)
Volatilization from Water:
Henry LC: 4.66E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.882E+004 hours (784 days)
Half-Life from Model Lake : 2.054E+005 hours (8558 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0391 0.805 1000
Water 24.3 900 1000
Soil 75.5 1.8e+003 1000
Sediment 0.155 8.1e+003 0
Persistence Time: 942 hr