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CAS Number: 14957-38-1
SMILES : CC(=CCOc1cc2c(cc1)C=CC(=O)O2)CCC(C(C)(C)O)O
CHEM :
MOL FOR: C19 H24 O5
MOL WT : 332.40
------------------------------ 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) = 3.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 482.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.51E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 6.02E-010 (Modified Grain method)
Subcooled liquid VP: 2.22E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.97E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.23
log Kow used: 3.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 95.603 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.31E-012 atm-m3/mole (7.41E-007 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: 1.215E-013 atm-m3/mole (1.231E-008 Pa-m3/mole)
VP: 4.51E-012 mm Hg (source: MPBPVP)
WS: 16.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.15 (KowWin est)
Log Kaw used: -9.525 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.675
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8702
Biowin2 (Non-Linear Model) : 0.9822
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4946 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6503 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6330
Biowin6 (MITI Non-Linear Model): 0.4488
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1510
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): 2.96E-008 Pa (2.22E-010 mm Hg)
Log Koa (Koawin est ): 12.675
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 101
Octanol/air (Koa) model: 1.16
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.989
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 160.4760 E-12 cm3/molecule-sec
Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.800 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.591 Min
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.989 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 71.47 L/kg (MCI method)
Log Koc: 1.854 (MCI method)
Koc : 68.38 L/kg (Kow method)
Log Koc: 1.835 (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 = 1.488 (BCF = 30.75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8300 days (HL = 0.1479 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.636 (BCF = 43.22)
Log BAF Arnot-Gobas method (upper trophic) = 1.636 (BAF = 43.22)
log Kow used: 3.15 (estimated)
Volatilization from Water:
Henry LC: 7.31E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.46E+008 hours (6.084E+006 days)
Half-Life from Model Lake : 1.593E+009 hours (6.637E+007 days)
Removal In Wastewater Treatment:
Total removal: 7.19 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.05 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 0.0214 0.442 1000
Water 25.6 900 1000
Soil 74.2 1.8e+003 1000
Sediment 0.136 8.1e+003 0
Persistence Time: 928 hr