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CAS Number: 27785-15-5
SMILES : CC(=CC=CC=C(C=CC=C(C1OC2(C(=C1)C(CC(C2)O)(C)C)C)C)C)C=CC=C(C3OC4(C(=C
3)C(CC(C4)O)(C)C)C)C
CHEM :
MOL FOR: C40 H56 O4
MOL WT : 600.89
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 11.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 665.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 289.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.9E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 3.86E-017 (Modified Grain method)
Subcooled liquid VP: 2.52E-016 mm Hg (25 deg C, Mod-Grain method)
: 3.36E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.496e-008
log Kow used: 11.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00018084 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.54E-009 atm-m3/mole (4.60E-004 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: 9.186E-012 atm-m3/mole (9.308E-007 Pa-m3/mole)
VP: 2.9E-019 mm Hg (source: MPBPVP)
WS: 2.5E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.48 (KowWin est)
Log Kaw used: -6.731 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.211
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6515
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3254 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6065 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2728
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.7501
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): 3.36E-014 Pa (2.52E-016 mm Hg)
Log Koa (Koawin est ): 18.211
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.93E+007
Octanol/air (Koa) model: 3.99E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 732.7207 E-12 cm3/molecule-sec
Half-Life = 0.015 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.510 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 54.421249 E-17 cm3/molecule-sec
Half-Life = 0.021 Days (at 7E11 mol/cm3)
Half-Life = 30.323 Min
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.508E+006 L/kg (MCI method)
Log Koc: 6.876 (MCI method)
Koc : 1.866E+006 L/kg (Kow method)
Log Koc: 6.271 (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 = 1.929 (BCF = 84.97 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 4.4547 days (HL = 2.849e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.565 (BCF = 3.674)
Log BAF Arnot-Gobas method (upper trophic) = 4.149 (BAF = 1.409e+004)
log Kow used: 11.48 (estimated)
Volatilization from Water:
Henry LC: 4.54E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.161E+005 hours (1.317E+004 days)
Half-Life from Model Lake : 3.449E+006 hours (1.437E+005 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.00219 0.207 1000
Water 6.4 4.32e+003 1000
Soil 93.2 8.64e+003 1000
Sediment 0.412 3.89e+004 0
Persistence Time: 4.49e+003 hr