This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 20013-75-6
SMILES : CC1=Cc2c(CC1)c(cc3c2c(co3)C)C
CHEM :
MOL FOR: C15 H16 O1
MOL WT : 212.29
------------------------------ 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) = 5.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000111 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0149 (Modified Grain method)
Subcooled liquid VP: 0.00054 mm Hg (25 deg C, Mod-Grain method)
: 0.0719 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.326
log Kow used: 5.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.4751 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.92E-004 atm-m3/mole (3.97E+001 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: 9.511E-005 atm-m3/mole (9.637E+000 Pa-m3/mole)
VP: 0.000111 mm Hg (source: MPBPVP)
WS: 0.326 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.93 (KowWin est)
Log Kaw used: -1.795 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.725
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8105
Biowin2 (Non-Linear Model) : 0.8488
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5055 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3359 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1506
Biowin6 (MITI Non-Linear Model): 0.0699
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4932
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): 0.072 Pa (0.00054 mm Hg)
Log Koa (Koawin est ): 7.725
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.17E-005
Octanol/air (Koa) model: 1.3E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0015
Mackay model : 0.00332
Octanol/air (Koa) model: 0.00104
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 284.8681 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.034 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Fraction sorbed to airborne particulates (phi):
0.00241 (Junge-Pankow, Mackay avg)
0.00104 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.939E+004 L/kg (MCI method)
Log Koc: 4.595 (MCI method)
Koc : 1.4E+005 L/kg (Kow method)
Log Koc: 5.146 (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 = 3.580 (BCF = 3799 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4501 days (HL = 2.819 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.988 (BCF = 972.4)
Log BAF Arnot-Gobas method (upper trophic) = 3.112 (BAF = 1293)
log Kow used: 5.93 (estimated)
Volatilization from Water:
Henry LC: 0.000392 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.663 hours
Half-Life from Model Lake : 162.1 hours (6.755 days)
Removal In Wastewater Treatment:
Total removal: 91.91 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.74 percent
Total to Air: 0.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0134 0.231 1000
Water 8.41 900 1000
Soil 73.7 1.8e+003 1000
Sediment 17.9 8.1e+003 0
Persistence Time: 1.17e+003 hr