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CAS Number: 35825-57-1
SMILES : O=C2c1c4c(ccc1C=3OCC(C=3C2(=O))C)C(C)(C)CCC4
CHEM :
MOL FOR: C19 H20 O3
MOL WT : 296.37
------------------------------ 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) = 5.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 420.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.52E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.14E-005 (Modified Grain method)
Subcooled liquid VP: 2.64E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000352 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5213
log Kow used: 5.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.09216 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 6.373E-008 atm-m3/mole (6.458E-003 Pa-m3/mole)
VP: 8.52E-008 mm Hg (source: MPBPVP)
WS: 0.521 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1298
Biowin2 (Non-Linear Model) : 0.0031
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2486 (months )
Biowin4 (Primary Survey Model) : 3.1884 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0669
Biowin6 (MITI Non-Linear Model): 0.0068
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6274
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): 0.000352 Pa (2.64E-006 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00852
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.235
Mackay model : 0.405
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.4509 E-12 cm3/molecule-sec
Half-Life = 0.523 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.276 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.32 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.26 L/kg (MCI method)
Log Koc: 1.466 (MCI method)
Koc : 1656 L/kg (Kow method)
Log Koc: 3.219 (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 = 3.061 (BCF = 1151 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0106 days (HL = 1.025 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.612 (BCF = 408.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.615 (BAF = 412.1)
log Kow used: 5.14 (estimated)
Volatilization from Water:
Henry LC: 6.37E-008 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.582E+004 hours (659 days)
Half-Life from Model Lake : 1.727E+005 hours (7195 days)
Removal In Wastewater Treatment:
Total removal: 81.68 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 80.97 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 0.277 12.6 1000
Water 30.3 1.44e+003 1000
Soil 69.3 2.88e+003 1000
Sediment 0.101 1.3e+004 0
Persistence Time: 1.26e+003 hr