SMILES : Oc1ccc(CCC(=O)(CC(O)CCCCC))cc1OC
CHEM : Oils, ginger
CAS NUM: 008007-08-7
MOL FOR: C17 H26 O4
MOL WT : 294.39
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 416.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 158.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.58E-009 (Modified Grain method)
Subcooled liquid VP: 6.09E-008 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 204.9
log Kow used: 2.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1136.4 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.54E-015 atm-m3/mole
Group Method: 1.77E-014 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.877E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.72 (KowWin est)
Log Kaw used: -12.573 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.293
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1838
Biowin2 (Non-Linear Model) : 0.9938
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9078 (weeks )
Biowin4 (Primary Survey Model) : 3.8476 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5903
Biowin6 (MITI Non-Linear Model): 0.6053
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0592
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): 8.12E-006 Pa (6.09E-008 mm Hg)
Log Koa (Koawin est ): 15.293
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.369
Octanol/air (Koa) model: 482
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.93
Mackay model : 0.967
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 81.3881 E-12 cm3/molecule-sec
Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.577 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 366
Log Koc: 2.564
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.742 (BCF = 5.521)
log Kow used: 2.72 (estimated)
Volatilization from Water:
Henry LC: 1.77E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.513E+010 hours (3.547E+009 days)
Half-Life from Model Lake : 6.191E+011 hours (2.58E+010 days)
Removal In Wastewater Treatment:
Total removal: 3.90 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.79 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 5.53e-006 3.15 1000
Water 17.7 360 1000
Soil 82.2 720 1000
Sediment 0.178 3.24e+003 0
Persistence Time: 765 hr