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CAS Number: 822-80-0
SMILES : C1=CC(C2O)CC=C12
CHEM : BICYCLO[2.2.1]HEPTA-2,5-DIEN-7-OL
MOL FOR: C7 H8 O1
MOL WT : 108.14
------------------------------ 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) = 1.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 186.23 (Adapted Stein & Brown method)
Melting Pt (deg C): -1.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.168 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 22.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.2e+004
log Kow used: 1.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10918 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.13E-006 atm-m3/mole (2.16E-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: 7.470E-007 atm-m3/mole (7.569E-002 Pa-m3/mole)
VP: 0.168 mm Hg (source: MPBPVP)
WS: 3.2E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.23 (KowWin est)
Log Kaw used: -4.060 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.290
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8548
Biowin2 (Non-Linear Model) : 0.9303
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1202 (weeks )
Biowin4 (Primary Survey Model) : 3.8212 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6147
Biowin6 (MITI Non-Linear Model): 0.6156
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7072
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 20 Pa (0.15 mm Hg)
Log Koa (Koawin est ): 5.290
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.5E-007
Octanol/air (Koa) model: 4.79E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.42E-006
Mackay model : 1.2E-005
Octanol/air (Koa) model: 3.83E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 195.4983 E-12 cm3/molecule-sec
Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.657 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec
Half-Life = 0.011 Days (at 7E11 mol/cm3)
Half-Life = 16.502 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.71E-006 (Junge-Pankow, Mackay avg)
3.83E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 20.09 L/kg (MCI method)
Log Koc: 1.303 (MCI method)
Koc : 15.63 L/kg (Kow method)
Log Koc: 1.194 (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 = 0.476 (BCF = 2.994 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4333 days (HL = 0.3687 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.409 (BCF = 2.563)
Log BAF Arnot-Gobas method (upper trophic) = 0.409 (BAF = 2.563)
log Kow used: 1.23 (estimated)
Volatilization from Water:
Henry LC: 2.13E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 286.9 hours (11.95 days)
Half-Life from Model Lake : 3217 hours (134 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.03 0.227 1000
Water 36.2 360 1000
Soil 63.7 720 1000
Sediment 0.0967 3.24e+003 0
Persistence Time: 386 hr