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CAS Number: 123914-48-7
SMILES : O=C3OC2C(c1c(cc(OC)c(c1)C)C(C2)C)=C3C
CHEM :
MOL FOR: C16 H18 O3
MOL WT : 258.32
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 388.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 138.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.15E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000154 (Modified Grain method)
Subcooled liquid VP: 1.62E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00216 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 29.48
log Kow used: 3.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.59 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.89E-007 atm-m3/mole (1.92E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.326E-008 atm-m3/mole (1.343E-003 Pa-m3/mole)
VP: 1.15E-006 mm Hg (source: MPBPVP)
WS: 29.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.35 (KowWin est)
Log Kaw used: -5.112 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.462
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0400
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5607 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6441 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5642
Biowin6 (MITI Non-Linear Model): 0.4532
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2227
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): 0.00216 Pa (1.62E-005 mm Hg)
Log Koa (Koawin est ): 8.462
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00139
Octanol/air (Koa) model: 7.11E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0478
Mackay model : 0.1
Octanol/air (Koa) model: 0.00566
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.8092 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.225 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Fraction sorbed to airborne particulates (phi):
0.0739 (Junge-Pankow, Mackay avg)
0.00566 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2128 L/kg (MCI method)
Log Koc: 3.328 (MCI method)
Koc : 586.7 L/kg (Kow method)
Log Koc: 2.768 (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 = 1.875 (BCF = 75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7481 days (HL = 0.1786 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.754 (BCF = 56.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.754 (BAF = 56.7)
log Kow used: 3.35 (estimated)
Volatilization from Water:
Henry LC: 1.89E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4981 hours (207.5 days)
Half-Life from Model Lake : 5.447E+004 hours (2269 days)
Removal In Wastewater Treatment:
Total removal: 10.05 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.88 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0123 0.275 1000
Water 17.7 900 1000
Soil 80.2 1.8e+003 1000
Sediment 2.13 8.1e+003 0
Persistence Time: 1.07e+003 hr