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CAS Number: 180964-47-0
SMILES : CC1CCC(C(C1)OCC2COC(O2)c3cc(c(cc3)O)OC)C(C)C
CHEM :
MOL FOR: C21 H32 O5
MOL WT : 364.49
------------------------------ 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) = 4.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 441.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 173.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.08E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.44E-007 (Modified Grain method)
Subcooled liquid VP: 1.41E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.88E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1
log Kow used: 4.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 63.22 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.72E-013 atm-m3/mole (9.85E-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: 1.957E-009 atm-m3/mole (1.983E-004 Pa-m3/mole)
VP: 4.08E-009 mm Hg (source: MPBPVP)
WS: 1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.34 (KowWin est)
Log Kaw used: -10.401 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.741
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2203
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3660 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4095 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0356
Biowin6 (MITI Non-Linear Model): 0.0064
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7105
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): 1.88E-005 Pa (1.41E-007 mm Hg)
Log Koa (Koawin est ): 14.741
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.16
Octanol/air (Koa) model: 135
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.852
Mackay model : 0.927
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.1630 E-12 cm3/molecule-sec
Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.349 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.89 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5150 L/kg (MCI method)
Log Koc: 3.712 (MCI method)
Koc : 1891 L/kg (Kow method)
Log Koc: 3.277 (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 = 2.529 (BCF = 337.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5700 days (HL = 0.2691 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.039 (BCF = 109.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.039 (BAF = 109.3)
log Kow used: 4.34 (estimated)
Volatilization from Water:
Henry LC: 9.72E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.15E+009 hours (4.792E+007 days)
Half-Life from Model Lake : 1.255E+010 hours (5.227E+008 days)
Removal In Wastewater Treatment:
Total removal: 47.43 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 46.97 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 5.91e-005 2.7 1000
Water 10.8 900 1000
Soil 86 1.8e+003 1000
Sediment 3.21 8.1e+003 0
Persistence Time: 1.9e+003 hr