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CAS Number: 205687-03-2
SMILES : O=C(OCc1cc(OC)c(O)cc1)CCCCCCC(C)C
CHEM :
MOL FOR: C18 H28 O4
MOL WT : 308.42
------------------------------ 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) = 5.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 391.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.93E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.57E-005 (Modified Grain method)
Subcooled liquid VP: 2.88E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000384 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3388
log Kow used: 5.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9541 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.41E-010 atm-m3/mole (8.52E-005 Pa-m3/mole)
Group Method: 2.87E-009 atm-m3/mole (2.91E-004 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: 2.312E-007 atm-m3/mole (2.342E-002 Pa-m3/mole)
VP: 1.93E-007 mm Hg (source: MPBPVP)
WS: 0.339 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.28 (KowWin est)
Log Kaw used: -7.464 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.744
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0226
Biowin2 (Non-Linear Model) : 0.9972
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6561 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7485 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6138
Biowin6 (MITI Non-Linear Model): 0.6571
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7244
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): 0.000384 Pa (2.88E-006 mm Hg)
Log Koa (Koawin est ): 12.744
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00781
Octanol/air (Koa) model: 1.36
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.22
Mackay model : 0.385
Octanol/air (Koa) model: 0.991
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.3919 E-12 cm3/molecule-sec
Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.599 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.302 (Junge-Pankow, Mackay avg)
0.991 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.031E+004 L/kg (MCI method)
Log Koc: 4.013 (MCI method)
Koc : 1.006E+004 L/kg (Kow method)
Log Koc: 4.003 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.098E-001 L/mol-sec
Kb Half-Life at pH 8: 38.228 days
Kb Half-Life at pH 7: 1.047 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.151 (BCF = 1417 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2835 days (HL = 0.05206 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.347 (BCF = 22.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.347 (BAF = 22.25)
log Kow used: 5.28 (estimated)
Volatilization from Water:
Henry LC: 2.87E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.583E+005 hours (1.493E+004 days)
Half-Life from Model Lake : 3.909E+006 hours (1.629E+005 days)
Removal In Wastewater Treatment:
Total removal: 84.79 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 84.07 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 0.0231 5.2 1000
Water 10.9 900 1000
Soil 82.6 1.8e+003 1000
Sediment 6.45 8.1e+003 0
Persistence Time: 1.82e+003 hr