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 Num: 093939-86-7
SMILES : C1CC2C(C3=CC)CC(C3)C2OC1
CHEM : 5,8-Methano-2H-1-benzopyran, 6-ethylideneoctahydro-
MOL FOR: C12 H18 O1
MOL WT : 178.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 239.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0658 (Modified Grain method)
VP (Pa, 25 deg C) : 8.77 (Modified Grain method)
Subcooled liquid VP: 0.0711 mm Hg (25 deg C, Mod-Grain method)
: 9.48 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 112
log Kow used: 3.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 90.401 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.64E-004 atm-m3/mole (1.66E+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: 1.378E-004 atm-m3/mole (1.396E+001 Pa-m3/mole)
VP: 0.0658 mm Hg (source: MPBPVP)
WS: 112 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.16 (KowWin est)
Log Kaw used: -2.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.334
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3153
Biowin2 (Non-Linear Model) : 0.0496
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7965 (weeks )
Biowin4 (Primary Survey Model) : 3.5808 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3382
Biowin6 (MITI Non-Linear Model): 0.1176
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0165
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): 9.48 Pa (0.0711 mm Hg)
Log Koa (Koawin est ): 5.334
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.16E-007
Octanol/air (Koa) model: 5.3E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.14E-005
Mackay model : 2.53E-005
Octanol/air (Koa) model: 4.24E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 117.2414 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.095 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.84E-005 (Junge-Pankow, Mackay avg)
4.24E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1158 L/kg (MCI method)
Log Koc: 3.064 (MCI method)
Koc : 382.3 L/kg (Kow method)
Log Koc: 2.582 (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 v3.00):
Log BCF from regression-based method = 1.753 (BCF = 56.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4775 days (HL = 3.003 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.139 (BCF = 137.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.139 (BAF = 137.8)
log Kow used: 3.16 (estimated)
Volatilization from Water:
Henry LC: 0.000164 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.129 hours
Half-Life from Model Lake : 178.8 hours (7.451 days)
Removal In Wastewater Treatment:
Total removal: 14.05 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.88 percent
Total to Air: 7.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0716 0.495 1000
Water 20.2 360 1000
Soil 78.9 720 1000
Sediment 0.811 3.24e+003 0
Persistence Time: 424 hr