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CAS Num: 005273-86-9
SMILES : CC=Cc1c(OC)cc(OC)c(OC)c1
CHEM :
MOL FOR: C12 H16 O3
MOL WT : 208.26
------------------------------ 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) = 3.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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): 0.00109 (Modified Grain method)
VP (Pa, 25 deg C) : 0.145 (Modified Grain method)
MP (exp database): 62-63 deg C
BP (exp database): 296 deg C
Subcooled liquid VP: 0.00241 mm Hg (25 deg C, Mod-Grain method)
: 0.322 Pa (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 v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.96E-007 atm-m3/mole (9.08E-002 Pa-m3/mole)
Group Method: 1.47E-003 atm-m3/mole (1.49E+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: 2.934E-006 atm-m3/mole (2.973E-001 Pa-m3/mole)
VP: 0.00109 mm Hg (source: MPBPVP)
WS: 102 mg/L (source: WSKOWWIN)
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): 0.321 Pa (0.00241 mm Hg)
Log Koa (Koawin est ): 7.466
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.34E-006
Octanol/air (Koa) model: 7.18E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000337
Mackay model : 0.000746
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):
0.000542 (Junge-Pankow, Mackay avg)
0.000574 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1064 L/kg (MCI method)
Log Koc: 3.027 (MCI method)
Koc : 516.3 L/kg (Kow method)
Log Koc: 2.713 (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 = 1.668 (BCF = 46.61 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0639 days (HL = 0.8633 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.938 (BCF = 86.75)
Log BAF Arnot-Gobas method (upper trophic) = 1.938 (BAF = 86.75)
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: 2.047 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 0.12 0.813 1000
Water 13.9 900 1000
Soil 85.2 1.8e+003 1000
Sediment 0.821 8.1e+003 0
Persistence Time: 623 hr