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CAS Num: 068916-45-0
SMILES : c1(O)c(OC)ccc(CCC(=O)CC(O)CCCCC)c1
CHEM : Oils, ginger, terpene-free
MOL FOR: C17 H26 O4
MOL WT : 294.39
------------------------------ 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) = 2.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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): 5.38E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 7.18E-006 (Modified Grain method)
MP (exp database): 31 deg C
Subcooled liquid VP: 6.09E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.12E-006 Pa (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 v1.00):
Class(es) found:
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.54E-015 atm-m3/mole (6.63E-010 Pa-m3/mole)
Group Method: 1.77E-014 atm-m3/mole (1.80E-009 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: 1.017E-010 atm-m3/mole (1.031E-005 Pa-m3/mole)
VP: 5.38E-008 mm Hg (source: MPBPVP)
WS: 205 mg/L (source: WSKOWWIN)
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 = 116.2364 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.104 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.949 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 419.3 L/kg (MCI method)
Log Koc: 2.623 (MCI method)
Koc : 273.2 L/kg (Kow method)
Log Koc: 2.437 (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 = 1.204 (BCF = 16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5495 days (HL = 0.02821 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.976 (BCF = 9.463)
Log BAF Arnot-Gobas method (upper trophic) = 0.976 (BAF = 9.463)
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: 5.675E+010 hours (2.365E+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 5.59e-007 2.21 1000
Water 16.8 360 1000
Soil 82.9 720 1000
Sediment 0.287 3.24e+003 0
Persistence Time: 775 hr