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CAS Number: 36469-60-0
SMILES : CC(Cc1cc(c(cc1)O)OC)C(C)Cc2cc(c(cc2)O)OC
CHEM :
MOL FOR: C20 H26 O4
MOL WT : 330.43
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 443.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.35E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 7.13E-008 (Modified Grain method)
Subcooled liquid VP: 2.58E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.44E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2688
log Kow used: 5.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3088 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.50E-014 atm-m3/mole (7.60E-009 Pa-m3/mole)
Group Method: 1.07E-011 atm-m3/mole (1.08E-006 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: 8.653E-010 atm-m3/mole (8.768E-005 Pa-m3/mole)
VP: 5.35E-010 mm Hg (source: MPBPVP)
WS: 0.269 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.25 (KowWin est)
Log Kaw used: -11.513 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.763
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1950
Biowin2 (Non-Linear Model) : 0.9969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3158 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4676 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0862
Biowin6 (MITI Non-Linear Model): 0.0456
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1126
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): 3.44E-006 Pa (2.58E-008 mm Hg)
Log Koa (Koawin est ): 16.763
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.872
Octanol/air (Koa) model: 1.42E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.969
Mackay model : 0.986
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.0130 E-12 cm3/molecule-sec
Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.528 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.978 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.027E+005 L/kg (MCI method)
Log Koc: 5.012 (MCI method)
Koc : 1.882E+004 L/kg (Kow method)
Log Koc: 4.275 (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 = 3.128 (BCF = 1344 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8325 days (HL = 0.1471 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.787 (BCF = 61.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.787 (BAF = 61.21)
log Kow used: 5.25 (estimated)
Volatilization from Water:
Henry LC: 1.07E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.946E+007 hours (4.144E+006 days)
Half-Life from Model Lake : 1.085E+009 hours (4.521E+007 days)
Removal In Wastewater Treatment:
Total removal: 84.19 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.47 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 0.00235 3.06 1000
Water 6.06 900 1000
Soil 62 1.8e+003 1000
Sediment 31.9 8.1e+003 0
Persistence Time: 2.6e+003 hr