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CAS Num: 008024-40-6
SMILES : c3(O)cc(O)c2c(c3)OC(c1ccccc1)=C(O)C2(=O)
CHEM : Oils, galangal
MOL FOR: C15 H10 O5
MOL WT : 270.24
------------------------------ 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) = 2.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 480.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 203.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.02E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 9.37E-010 (Modified Grain method)
MP (exp database): 214.5 deg C
Subcooled liquid VP: 7.32E-010 mm Hg (25 deg C, Mod-Grain method)
: 9.75E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 571.9
log Kow used: 2.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 659.18 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.09E-013 atm-m3/mole (6.17E-008 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: 4.365E-015 atm-m3/mole (4.423E-010 Pa-m3/mole)
VP: 7.02E-012 mm Hg (source: MPBPVP)
WS: 572 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.44 (KowWin est)
Log Kaw used: -10.604 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.044
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2761
Biowin2 (Non-Linear Model) : 0.9967
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8161 (weeks )
Biowin4 (Primary Survey Model) : 3.7265 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5683
Biowin6 (MITI Non-Linear Model): 0.4261
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4666
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.76E-008 Pa (7.32E-010 mm Hg)
Log Koa (Koawin est ): 13.044
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 30.7
Octanol/air (Koa) model: 2.72
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 238.9200 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.537 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 187.2 L/kg (MCI method)
Log Koc: 2.272 (MCI method)
Koc : 280.9 L/kg (Kow method)
Log Koc: 2.449 (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 = 0.691 (BCF = 4.912 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8334 days (HL = 0.01468 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.688 (BCF = 4.875)
Log BAF Arnot-Gobas method (upper trophic) = 0.688 (BAF = 4.875)
log Kow used: 2.44 (estimated)
Volatilization from Water:
Henry LC: 6.09E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.58E+009 hours (6.585E+007 days)
Half-Life from Model Lake : 1.724E+010 hours (7.184E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.94 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.84 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 0.0183 0.762 1000
Water 19.9 360 1000
Soil 79.9 720 1000
Sediment 0.18 3.24e+003 0
Persistence Time: 658 hr